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

C29H27N7OS — CID 137040524

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

3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137040524) has the molecular formula C29H27N7OS and a molecular weight of 521.65 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137040524
• Molecular Formula: C29H27N7OS
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)cc23)s1
• InChI: InChI=1S/C29H27N7OS/c1-16-5-8-24(38-16)26-19-12-23(33-21(19)9-10-31-26)28-27-22(35-36-28)7-6-20(34-27)17-11-18(15-30-14-17)32-25(37)13-29(2,3)4/h5-12,14-15,33H,13H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: YLMMRWWTYMHDEG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 112.24 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	521.65
LogP ≤ 5	6.97
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-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137040524) is 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-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 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)cc23)s1.

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

The InChIKey is YLMMRWWTYMHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7OS/c1-16-5-8-24(38-16)26-19-12-23(33-21(19)9-10-31-26)28-27-22(35-36-28)7-6-20(34-27)17-11-18(15-30-14-17)32-25(37)13-29(2,3)4/h5-12,14-15,33H,13H2,1-4H3,(H,32,37)(H,35,36).

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

3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-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 521.65 g/mol, XLogP of 6.97, 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-(5-methylthiophen-2-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 137040524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).