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

C32H29N7O — CID 137112220

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

2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137112220) has the molecular formula C32H29N7O and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137112220
• Molecular Formula: C32H29N7O
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H29N7O/c40-30(13-20-5-2-1-3-6-20)36-24-14-23(18-34-19-24)21-8-9-28-27(15-21)31(39-38-28)29-16-26-25(10-12-35-32(26)37-29)22-7-4-11-33-17-22/h4,7-12,14-20H,1-3,5-6,13H2,(H,35,37)(H,36,40)(H,38,39)
• InChIKey: KESMNCWZSAYVSO-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137112220) is 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is KESMNCWZSAYVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O/c40-30(13-20-5-2-1-3-6-20)36-24-14-23(18-34-19-24)21-8-9-28-27(15-21)31(39-38-28)29-16-26-25(10-12-35-32(26)37-29)22-7-4-11-33-17-22/h4,7-12,14-20H,1-3,5-6,13H2,(H,35,37)(H,36,40)(H,38,39).

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

2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137112220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).