N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C35H38FN7O2S — CID 137087247

About N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137087247) has the molecular formula C35H38FN7O2S and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137087247
• Molecular Formula: C35H38FN7O2S
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.28
• IUPAC Name: N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CC1C=C(c2cc(F)cc(CNS(C)(=O)=O)c2)c2cc(-c3[nH]nc4ncc(-c5cncc(CNCC6CCCC6)c5)cc34)[nH]c2C1
• InChI: InChI=1S/C35H38FN7O2S/c1-21-7-29(25-9-23(11-28(36)12-25)18-40-46(2,44)45)30-14-33(41-32(30)8-21)34-31-13-27(20-39-35(31)43-42-34)26-10-24(17-38-19-26)16-37-15-22-5-3-4-6-22/h7,9-14,17,19-22,37,40-41H,3-6,8,15-16,18H2,1-2H3,(H,39,42,43)
• InChIKey: XNHFGPMHNKWEQH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137087247) is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CC1C=C(c2cc(F)cc(CNS(C)(=O)=O)c2)c2cc(-c3[nH]nc4ncc(-c5cncc(CNCC6CCCC6)c5)cc34)[nH]c2C1.

What is the InChIKey of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is XNHFGPMHNKWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O2S/c1-21-7-29(25-9-23(11-28(36)12-25)18-40-46(2,44)45)30-14-33(41-32(30)8-21)34-31-13-27(20-39-35(31)43-42-34)26-10-24(17-38-19-26)16-37-15-22-5-3-4-6-22/h7,9-14,17,19-22,37,40-41H,3-6,8,15-16,18H2,1-2H3,(H,39,42,43).

What are the key properties of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 639.80 g/mol, XLogP of 6.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137087247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).