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SOS1-IN-14

CAT: 0607-BA5792-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5792-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2793405-20-4
Form
A solid
Molecular Formula
C29H29F3N6O2
Molecular Weight
550.57
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Sos1-IN-14
CAS Number2793405-20-4
PubChem CID165413022
IUPAC Name1-[(7S)-17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(11),12,14,16,18-pentaene-5-carbonyl]cyclopropane-1-carbonitrile
Molecular FormulaC29H29F3N6O2
Molecular Weight550.6
XLogP4.7
Topological Polar Surface Area94.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity990
SMILES
CC1=NC2=CC3=C(C=C2C(=N1)N[C@H](C)C4=C(C(=CC=C4)C(F)F)F)N5CCN(C[C@@H]5CCO3)C(=O)C6(CC6)C#N
InChI
InChI=1S/C29H29F3N6O2/c1-16(19-4-3-5-20(25(19)30)26(31)32)34-27-21-12-23-24(13-22(21)35-17(2)36-27)40-11-6-18-14-37(9-10-38(18)23)28(39)29(15-33)7-8-29/h3-5,12-13,16,18,26H,6-11,14H2,1-2H3,(H,34,35,36)/t16-,18+/m1/s1
InChIKey
UVNQICXVXBBWBT-AEFFLSMTSA-N
Chemical Structure
2D Structure
2D structure of Sos1-IN-14
CAS: 2793405-20-4
CID: 165413022
Formula: C29H29F3N6O2
MW: 550.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass550.23040868
Monoisotopic Mass550.23040868
Topological Polar Surface Area94.4 Ų
Heavy Atom Count40
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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