N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C31H36ClFN6O3S — CID 162391293

About N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 162391293) has the molecular formula C31H36ClFN6O3S and a molecular weight of 627.19 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• PubChem CID: 162391293
• Molecular Formula: C31H36ClFN6O3S
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: COC[C@H](C)N[C@@H]1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C31H36ClFN6O3S/c1-18(2)39-30-23(20-9-12-22(13-10-20)36-19(3)17-42-4)16-35-31(34)28(30)29(37-39)21-11-14-26(25(33)15-21)38-43(40,41)27-8-6-5-7-24(27)32/h5-9,11,14-16,18-19,22,36,38H,10,12-13,17H2,1-4H3,(H2,34,35)/t19-,22+/m0/s1
• InChIKey: RCHYOXLXZYGJRP-SIKLNZKXSA-N
• XLogP: 6.42
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 162391293) is N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is COC[C@H](C)N[C@@H]1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1.

What is the InChIKey of N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The InChIKey is RCHYOXLXZYGJRP-SIKLNZKXSA-N. The full InChI is InChI=1S/C31H36ClFN6O3S/c1-18(2)39-30-23(20-9-12-22(13-10-20)36-19(3)17-42-4)16-35-31(34)28(30)29(37-39)21-11-14-26(25(33)15-21)38-43(40,41)27-8-6-5-7-24(27)32/h5-9,11,14-16,18-19,22,36,38H,10,12-13,17H2,1-4H3,(H2,34,35)/t19-,22+/m0/s1.

What are the key properties of N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 627.19 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 162391293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).