N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

C30H31F3N6O3S — CID 162391307

About N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 162391307) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
• PubChem CID: 162391307
• Molecular Formula: C30H31F3N6O3S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
• SMILES: CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3F)cc2F)c2c(N)ncc(C3=CC[C@H](NC4COC4)CC3)c21
• InChI: InChI=1S/C30H31F3N6O3S/c1-16(2)39-29-21(17-7-9-18(10-8-17)36-19-14-42-15-19)13-35-30(34)27(29)28(37-39)20-11-24(33)25(12-23(20)32)38-43(40,41)26-6-4-3-5-22(26)31/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)/t18-/m0/s1
• InChIKey: NSCKCUWDICPPGU-SFHVURJKSA-N
• XLogP: 5.40
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 162391307) is N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3F)cc2F)c2c(N)ncc(C3=CC[C@H](NC4COC4)CC3)c21.

What is the InChIKey of N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?

The InChIKey is NSCKCUWDICPPGU-SFHVURJKSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-16(2)39-29-21(17-7-9-18(10-8-17)36-19-14-42-15-19)13-35-30(34)27(29)28(37-39)20-11-24(33)25(12-23(20)32)38-43(40,41)26-6-4-3-5-22(26)31/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)/t18-/m0/s1.

What are the key properties of N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?

N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 612.68 g/mol, XLogP of 5.40, 8 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-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 162391307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).