N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C32H31F2N9O2S — CID 136946322

About N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136946322) has the molecular formula C32H31F2N9O2S and a molecular weight of 643.72 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 136946322
• Molecular Formula: C32H31F2N9O2S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.23
• IUPAC Name: N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)c(F)c45)nc23)c1
• InChI: InChI=1S/C32H31F2N9O2S/c1-46(44,45)39-15-19-8-21(11-23(33)10-19)28-29-25(6-7-37-28)40-32(41-29)30-26-27(34)24(17-38-31(26)43-42-30)22-9-20(14-36-16-22)13-35-12-18-4-2-3-5-18/h6-11,14,16-18,35,39H,2-5,12-13,15H2,1H3,(H,40,41)(H,38,42,43)
• InChIKey: GKUIIJXCVFQVFL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136946322) is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)c(F)c45)nc23)c1.

What is the InChIKey of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is GKUIIJXCVFQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N9O2S/c1-46(44,45)39-15-19-8-21(11-23(33)10-19)28-29-25(6-7-37-28)40-32(41-29)30-26-27(34)24(17-38-31(26)43-42-30)22-9-20(14-36-16-22)13-35-12-18-4-2-3-5-18/h6-11,14,16-18,35,39H,2-5,12-13,15H2,1H3,(H,40,41)(H,38,42,43).

What are the key properties of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 643.72 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136946322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).