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

C30H29N9O — CID 137312029

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

2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137312029) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137312029
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: Cc1cn(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)cn1
• InChI: InChI=1S/C30H29N9O/c1-18-16-39(17-34-18)27-15-32-14-26-23(27)10-25(36-26)29-24-9-21(12-33-30(24)38-37-29)20-8-22(13-31-11-20)35-28(40)7-19-5-3-2-4-6-19/h8-17,19,36H,2-7H2,1H3,(H,35,40)(H,33,37,38)
• InChIKey: QOZUJFNVCZXADB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137312029) is 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]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-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is Cc1cn(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)cn1.

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

The InChIKey is QOZUJFNVCZXADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-18-16-39(17-34-18)27-15-32-14-26-23(27)10-25(36-26)29-24-9-21(12-33-30(24)38-37-29)20-8-22(13-31-11-20)35-28(40)7-19-5-3-2-4-6-19/h8-17,19,36H,2-7H2,1H3,(H,35,40)(H,33,37,38).

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

2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 531.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).