N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

C24H19ClF5N7O2S — CID 135371980

About N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (PubChem CID 135371980) has the molecular formula C24H19ClF5N7O2S and a molecular weight of 599.97 g/mol. Its IUPAC name is N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
• PubChem CID: 135371980
• Molecular Formula: C24H19ClF5N7O2S
• Molecular Weight: 599.97 g/mol
• Exact Mass: 599.09
• IUPAC Name: N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c(-c3cc4[nH]ncc4nc3[C@@H](N)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C24H19ClF5N7O2S/c1-40(38,39)36-23-20-16(25)3-2-14(22(20)37(35-23)10-24(28,29)30)15-8-18-19(9-32-34-18)33-21(15)17(31)6-11-4-12(26)7-13(27)5-11/h2-5,7-9,17H,6,10,31H2,1H3,(H,32,34)(H,35,36)/t17-/m0/s1
• InChIKey: YUVSFQOJBRIJPY-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (CID 135371980) is N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c(-c3cc4[nH]ncc4nc3[C@@H](N)Cc3cc(F)cc(F)c3)ccc(Cl)c12.

What is the InChIKey of N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?

The InChIKey is YUVSFQOJBRIJPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19ClF5N7O2S/c1-40(38,39)36-23-20-16(25)3-2-14(22(20)37(35-23)10-24(28,29)30)15-8-18-19(9-32-34-18)33-21(15)17(31)6-11-4-12(26)7-13(27)5-11/h2-5,7-9,17H,6,10,31H2,1H3,(H,32,34)(H,35,36)/t17-/m0/s1.

What are the key properties of N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?

N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide has a molecular weight of 599.97 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135371980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).