N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C33H30F2N8O3S — CID 136938255

About N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 136938255) has the molecular formula C33H30F2N8O3S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 136938255
• Molecular Formula: C33H30F2N8O3S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C33H30F2N8O3S/c1-47(45,46)31(36)19-9-18(10-21(34)11-19)28-30-26(7-8-38-28)40-32(41-30)29-24-13-23(25(35)14-27(24)42-43-29)20-12-22(16-37-15-20)39-33(44)17-5-3-2-4-6-17/h7-17,31H,2-6,36H2,1H3,(H,39,44)(H,40,41)(H,42,43)
• InChIKey: JYVKIXMIVVUVFQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 136938255) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1.

What is the InChIKey of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is JYVKIXMIVVUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N8O3S/c1-47(45,46)31(36)19-9-18(10-21(34)11-19)28-30-26(7-8-38-28)40-32(41-30)29-24-13-23(25(35)14-27(24)42-43-29)20-12-22(16-37-15-20)39-33(44)17-5-3-2-4-6-17/h7-17,31H,2-6,36H2,1H3,(H,39,44)(H,40,41)(H,42,43).

What are the key properties of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 656.72 g/mol, XLogP of 6.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 136938255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).