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

C30H27N7O2 — CID 138603966

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

2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 138603966) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 138603966
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccoc6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H27N7O2/c38-27(10-18-4-2-1-3-5-18)34-22-11-20(14-31-16-22)21-12-25-28(36-37-30(25)33-15-21)26-13-24-23(19-7-9-39-17-19)6-8-32-29(24)35-26/h6-9,11-18H,1-5,10H2,(H,32,35)(H,34,38)(H,33,36,37)
• InChIKey: MCIXAUBQVHOLLN-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 138603966) is 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccoc6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is MCIXAUBQVHOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c38-27(10-18-4-2-1-3-5-18)34-22-11-20(14-31-16-22)21-12-25-28(36-37-30(25)33-15-21)26-13-24-23(19-7-9-39-17-19)6-8-32-29(24)35-26/h6-9,11-18H,1-5,10H2,(H,32,35)(H,34,38)(H,33,36,37).

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

2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 138603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).