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

C31H27N7O — CID 137112134

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

N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137112134) has the molecular formula C31H27N7O and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137112134
• Molecular Formula: C31H27N7O
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1)C1CCCCC1
• InChI: InChI=1S/C31H27N7O/c39-31(19-5-2-1-3-6-19)35-23-13-22(17-33-18-23)20-8-9-27-26(14-20)29(38-37-27)28-15-25-24(10-12-34-30(25)36-28)21-7-4-11-32-16-21/h4,7-19H,1-3,5-6H2,(H,34,36)(H,35,39)(H,37,38)
• InChIKey: CFVYHQZHGQBRGA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137112134) is N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1)C1CCCCC1.

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

The InChIKey is CFVYHQZHGQBRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O/c39-31(19-5-2-1-3-6-19)35-23-13-22(17-33-18-23)20-8-9-27-26(14-20)29(38-37-27)28-15-25-24(10-12-34-30(25)36-28)21-7-4-11-32-16-21/h4,7-19H,1-3,5-6H2,(H,34,36)(H,35,39)(H,37,38).

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

N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 513.61 g/mol, XLogP of 6.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137112134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).