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

C29H27N9O — CID 137038344

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

N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137038344) has the molecular formula C29H27N9O and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137038344
• Molecular Formula: C29H27N9O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)nc45)cc23)cn1
• InChI: InChI=1S/C29H27N9O/c1-17-15-38(16-32-17)25-9-10-31-28-21(25)12-24(35-28)27-26-23(36-37-27)8-7-22(34-26)19-11-20(14-30-13-19)33-29(39)18-5-3-2-4-6-18/h7-16,18H,2-6H2,1H3,(H,31,35)(H,33,39)(H,36,37)
• InChIKey: IZJRDEPATCHIFN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137038344) is N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)nc45)cc23)cn1.

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

The InChIKey is IZJRDEPATCHIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O/c1-17-15-38(16-32-17)25-9-10-31-28-21(25)12-24(35-28)27-26-23(36-37-27)8-7-22(34-26)19-11-20(14-30-13-19)33-29(39)18-5-3-2-4-6-18/h7-16,18H,2-6H2,1H3,(H,31,35)(H,33,39)(H,36,37).

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

N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 517.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137038344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).