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

C30H27N7O — CID 137113899

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

3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137113899) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137113899
• Molecular Formula: C30H27N7O
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C30H27N7O/c1-30(2,3)14-28(38)34-19-11-18(15-31-16-19)25-13-22-27(17-33-25)36-37-29(22)26-12-21-20(7-6-9-24(21)35-26)23-8-4-5-10-32-23/h4-13,15-17,35H,14H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: PKJCKTYWBJIXCO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137113899) is 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is PKJCKTYWBJIXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c1-30(2,3)14-28(38)34-19-11-18(15-31-16-19)25-13-22-27(17-33-25)36-37-29(22)26-12-21-20(7-6-9-24(21)35-26)23-8-4-5-10-32-23/h4-13,15-17,35H,14H2,1-3H3,(H,34,38)(H,36,37).

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

3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 501.59 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137113899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).