N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C32H30FN9O3S — CID 137146366

About N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137146366) has the molecular formula C32H30FN9O3S and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137146366
• Molecular Formula: C32H30FN9O3S
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.22
• IUPAC Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C32H30FN9O3S/c1-46(44,45)30(34)19-7-18(8-21(33)9-19)24-14-36-15-27-28(24)40-31(39-27)29-23-11-25(37-16-26(23)41-42-29)20-10-22(13-35-12-20)38-32(43)17-5-3-2-4-6-17/h7-17,30H,2-6,34H2,1H3,(H,38,43)(H,39,40)(H,41,42)
• InChIKey: ACHVWYCTMAWZDV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 185.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137146366) is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1.

What is the InChIKey of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is ACHVWYCTMAWZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O3S/c1-46(44,45)30(34)19-7-18(8-21(33)9-19)24-14-36-15-27-28(24)40-31(39-27)29-23-11-25(37-16-26(23)41-42-29)20-10-22(13-35-12-20)38-32(43)17-5-3-2-4-6-17/h7-17,30H,2-6,34H2,1H3,(H,38,43)(H,39,40)(H,41,42).

What are the key properties of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 639.72 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137146366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).