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

C29H26N8O — CID 137040465

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

3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137040465) has the molecular formula C29H26N8O and a molecular weight of 502.58 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137040465
• Molecular Formula: C29H26N8O
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H26N8O/c1-29(2,3)10-26(38)34-20-7-18(12-31-14-20)19-8-22-27(36-37-28(22)33-13-19)24-9-21-23(15-32-16-25(21)35-24)17-5-4-6-30-11-17/h4-9,11-16,35H,10H2,1-3H3,(H,34,38)(H,33,36,37)
• InChIKey: BTPLKKFXNSVBSU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137040465) is 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is BTPLKKFXNSVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O/c1-29(2,3)10-26(38)34-20-7-18(12-31-14-20)19-8-22-27(36-37-28(22)33-13-19)24-9-21-23(15-32-16-25(21)35-24)17-5-4-6-30-11-17/h4-9,11-16,35H,10H2,1-3H3,(H,34,38)(H,33,36,37).

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

3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 502.58 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137040465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).