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

C28H24N8O — CID 137040110

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

3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137040110) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137040110
• Molecular Formula: C28H24N8O
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C28H24N8O/c1-16(2)11-25(37)32-19-12-18(14-30-15-19)21-3-4-23-27(34-21)28(36-35-23)24-13-20-22(33-24)7-10-31-26(20)17-5-8-29-9-6-17/h3-10,12-16,33H,11H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: XOOGYPFWJYBICR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137040110) is 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3n2)c1.

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

The InChIKey is XOOGYPFWJYBICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O/c1-16(2)11-25(37)32-19-12-18(14-30-15-19)21-3-4-23-27(34-21)28(36-35-23)24-13-20-22(33-24)7-10-31-26(20)17-5-8-29-9-6-17/h3-10,12-16,33H,11H2,1-2H3,(H,32,37)(H,35,36).

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

3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 488.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137040110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).