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

C31H32ClFN6O3S — CID 167068330

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

N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 167068330) has the molecular formula C31H32ClFN6O3S and a molecular weight of 623.15 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• PubChem CID: 167068330
• Molecular Formula: C31H32ClFN6O3S
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.19
• IUPAC Name: N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: COCC(C)Nc1ccc(-c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)cc1
• InChI: InChI=1S/C31H32ClFN6O3S/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/h5-16,18-19,36,38H,17H2,1-4H3,(H2,34,35)
• InChIKey: QUYWQUVUUNDHIG-UHFFFAOYSA-N
• XLogP: 6.97
• 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	623.15
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 167068330) is N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-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-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is COCC(C)Nc1ccc(-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-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The InChIKey is QUYWQUVUUNDHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3S/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/h5-16,18-19,36,38H,17H2,1-4H3,(H2,34,35).

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

N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 623.15 g/mol, XLogP of 6.97, 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-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 167068330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).