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

C29H26N6OS — CID 137113792

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

3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137113792) has the molecular formula C29H26N6OS and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137113792
• Molecular Formula: C29H26N6OS
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.19
• IUPAC Name: 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C29H26N6OS/c1-16(2)9-28(36)32-19-10-18(13-30-14-19)24-12-22-26(15-31-24)34-35-29(22)25-11-21-20(5-4-6-23(21)33-25)27-8-7-17(3)37-27/h4-8,10-16,33H,9H2,1-3H3,(H,32,36)(H,34,35)
• InChIKey: COHGWZYHAVKGMJ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137113792) is 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)C)c6)cc45)cc23)s1.

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

The InChIKey is COHGWZYHAVKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6OS/c1-16(2)9-28(36)32-19-10-18(13-30-14-19)24-12-22-26(15-31-24)34-35-29(22)25-11-21-20(5-4-6-23(21)33-25)27-8-7-17(3)37-27/h4-8,10-16,33H,9H2,1-3H3,(H,32,36)(H,34,35).

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

3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 506.64 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137113792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).