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CA inhibitor 1 5mg

CAT: 0628-A18928-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18928-5Size:5 mg
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CAS Number
2189684-45-3

Chemical Information

CA inhibitor 1
CAS Number2189684-45-3
PubChem CID134262970
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Molecular FormulaC41H36ClF8N7O5S2
Molecular Weight958.3
XLogP6.4
Topological Polar Surface Area175
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count64
Formal Charge0
Complexity2030
SMILES
CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)F)NS(=O)(=O)C4CC4)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@H]8C[C@H]8C7(F)F)C(=N6)C(F)F)S(=O)(=O)C
InChI
InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1
InChIKey
CPCUUUACFKQOHY-GKRYNVPLSA-N
Chemical Structure
2D Structure
2D structure of CA inhibitor 1
CAS: 2189684-45-3
CID: 134262970
Formula: C41H36ClF8N7O5S2
MW: 958.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight958.3
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass957.1780126
Monoisotopic Mass957.1780126
Topological Polar Surface Area175 Ų
Heavy Atom Count64
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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