N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C33H29FN6O — CID 137308808

About N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137308808) has the molecular formula C33H29FN6O and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137308808
• Molecular Formula: C33H29FN6O
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: Cc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H29FN6O/c1-19-11-22(13-24(34)12-19)31-27-16-30(38-28(27)9-10-36-31)32-26-15-21(7-8-29(26)39-40-32)23-14-25(18-35-17-23)37-33(41)20-5-3-2-4-6-20/h7-18,20,38H,2-6H2,1H3,(H,37,41)(H,39,40)
• InChIKey: ACRITSCZMXKLMO-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137308808) is N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.

What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is ACRITSCZMXKLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O/c1-19-11-22(13-24(34)12-19)31-27-16-30(38-28(27)9-10-36-31)32-26-15-21(7-8-29(26)39-40-32)23-14-25(18-35-17-23)37-33(41)20-5-3-2-4-6-20/h7-18,20,38H,2-6H2,1H3,(H,37,41)(H,39,40).

What are the key properties of N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 544.63 g/mol, XLogP of 7.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137308808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).