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

C29H34ClF2N7O3SSi — CID 150873391

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

N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 150873391) has the molecular formula C29H34ClF2N7O3SSi and a molecular weight of 662.24 g/mol. Its IUPAC name is N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 150873391
• Molecular Formula: C29H34ClF2N7O3SSi
• Molecular Weight: 662.24 g/mol
• Exact Mass: 661.19
• IUPAC Name: N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4c(cnn4COCC[Si](C)(C)C)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C29H34ClF2N7O3SSi/c1-38-28-20(6-7-22(30)26(28)29(36-38)37-43(2,40)41)21-14-25-24(15-34-39(25)16-42-8-9-44(3,4)5)35-27(21)23(33)12-17-10-18(31)13-19(32)11-17/h6-7,10-11,13-15,23H,8-9,12,16,33H2,1-5H3,(H,36,37)/t23-/m0/s1
• InChIKey: KUMUOPWHFUNXOA-QHCPKHFHSA-N
• XLogP: 5.84
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.24
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 150873391) is N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4c(cnn4COCC[Si](C)(C)C)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.

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

The InChIKey is KUMUOPWHFUNXOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34ClF2N7O3SSi/c1-38-28-20(6-7-22(30)26(28)29(36-38)37-43(2,40)41)21-14-25-24(15-34-39(25)16-42-8-9-44(3,4)5)35-27(21)23(33)12-17-10-18(31)13-19(32)11-17/h6-7,10-11,13-15,23H,8-9,12,16,33H2,1-5H3,(H,36,37)/t23-/m0/s1.

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

N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 662.24 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 150873391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).