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

C33H31FN8O3S — CID 137200771

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

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137200771) has the molecular formula C33H31FN8O3S and a molecular weight of 638.73 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137200771
• Molecular Formula: C33H31FN8O3S
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.22
• IUPAC Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C33H31FN8O3S/c1-46(44,45)30(35)21-11-20(12-23(34)13-21)25-9-10-37-31-28(25)39-32(40-31)29-26-15-19(7-8-27(26)41-42-29)22-14-24(17-36-16-22)38-33(43)18-5-3-2-4-6-18/h7-18,30H,2-6,35H2,1H3,(H,38,43)(H,41,42)(H,37,39,40)
• InChIKey: KSQTUEWWYLTZAM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137200771) is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)[nH]c23)c1.

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

The InChIKey is KSQTUEWWYLTZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O3S/c1-46(44,45)30(35)21-11-20(12-23(34)13-21)25-9-10-37-31-28(25)39-32(40-31)29-26-15-19(7-8-27(26)41-42-29)22-14-24(17-36-16-22)38-33(43)18-5-3-2-4-6-18/h7-18,30H,2-6,35H2,1H3,(H,38,43)(H,41,42)(H,37,39,40).

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

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 638.73 g/mol, XLogP of 5.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137200771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).