N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide

C29H20N6O — CID 137087702

About N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide

N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide (PubChem CID 137087702) has the molecular formula C29H20N6O and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide
• PubChem CID: 137087702
• Molecular Formula: C29H20N6O
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1c#ccc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CC1
• InChI: InChI=1S/C29H20N6O/c36-29(18-4-5-18)32-21-3-1-2-19(12-21)20-6-7-25-23(13-20)28(35-34-25)26-14-22-24(15-31-16-27(22)33-26)17-8-10-30-11-9-17/h2,6-16,18,33H,4-5H2,(H,32,36)(H,34,35)
• InChIKey: MBDRGXHTOXAJAR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide (CID 137087702) is N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide is O=C(Nc1c#ccc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CC1.

What is the InChIKey of N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide?

The InChIKey is MBDRGXHTOXAJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O/c36-29(18-4-5-18)32-21-3-1-2-19(12-21)20-6-7-25-23(13-20)28(35-34-25)26-14-22-24(15-31-16-27(22)33-26)17-8-10-30-11-9-17/h2,6-16,18,33H,4-5H2,(H,32,36)(H,34,35).

What are the key properties of N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide?

N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide has a molecular weight of 468.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 137087702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).