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NH2-UAMC1110 TFA

CAT: 0127-BUP01748-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01748-01Size:1 mg
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CAS Number
2990021-73-1
Purity
=98%
Smiles
C(C(O)=O)(F)(F)F.C(NCC(=O)N1[C@H](C#N)CC(F)(F)C1)(=O)C=2C3=C(C=CC(OCCCCN)=C3)N=CC2

Chemical Information

NH2-Uamc1110 tfa
CAS Number2990021-73-1
PubChem CID163197094
IUPAC Name6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC23H24F5N5O5
Molecular Weight545.5
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity781
SMILES
C1[C@H](N(CC1(F)F)C(=O)CNC(=O)C2=C3C=C(C=CC3=NC=C2)OCCCCN)C#N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C21H23F2N5O3.C2HF3O2/c22-21(23)10-14(11-25)28(13-21)19(29)12-27-20(30)16-5-7-26-18-4-3-15(9-17(16)18)31-8-2-1-6-24;3-2(4,5)1(6)7/h3-5,7,9,14H,1-2,6,8,10,12-13,24H2,(H,27,30);(H,6,7)/t14-;/m0./s1
InChIKey
CCMVWHIZASXFHY-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of NH2-Uamc1110 tfa
CAS: 2990021-73-1
CID: 163197094
Formula: C23H24F5N5O5
MW: 545.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass545.16975969
Monoisotopic Mass545.16975969
Topological Polar Surface Area159 Ų
Heavy Atom Count38
Formal Charge0
Complexity781
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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