3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride

C27H28Cl2F2N6O3S — CID 129279192

IUPAC3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride
SMILESCl.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H27ClF2N6O3S.ClH/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19;/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35);1H/t17-,18+;/m0./s1
InChIKeySBRDQFDHGSPJGW-CJRXIRLBSA-N
MW625.53 g/mol
LogP4.84
Rot. Bonds8

About 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride

3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride (PubChem CID 129279192) has the molecular formula C27H28Cl2F2N6O3S and a molecular weight of 625.53 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride
PubChem CID129279192
Molecular FormulaC27H28Cl2F2N6O3S
Molecular Weight625.53 g/mol
Exact Mass624.13
IUPAC Name3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride
SMILESCl.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H27ClF2N6O3S.ClH/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19;/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35);1H/t17-,18+;/m0./s1
InChIKeySBRDQFDHGSPJGW-CJRXIRLBSA-N
XLogP4.84
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride (CID 129279192) is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride is Cl.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride?
The InChIKey is SBRDQFDHGSPJGW-CJRXIRLBSA-N. The full InChI is InChI=1S/C27H27ClF2N6O3S.ClH/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19;/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35);1H/t17-,18+;/m0./s1.
What are the key properties of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride?
3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride has a molecular weight of 625.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;hydrochloride is sourced from PubChem (CID 129279192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).