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

C31H23N7OS — CID 138603409

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

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 138603409) has the molecular formula C31H23N7OS and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 138603409
• Molecular Formula: C31H23N7OS
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H23N7OS/c1-18-7-8-28(40-18)22-9-10-33-31-23(22)13-26(36-31)30-24-14-25(34-17-27(24)37-38-30)20-12-21(16-32-15-20)35-29(39)11-19-5-3-2-4-6-19/h2-10,12-17H,11H2,1H3,(H,33,36)(H,35,39)(H,37,38)
• InChIKey: GEGKCDGVVYRFKA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 138603409) is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is GEGKCDGVVYRFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7OS/c1-18-7-8-28(40-18)22-9-10-33-31-23(22)13-26(36-31)30-24-14-25(34-17-27(24)37-38-30)20-12-21(16-32-15-20)35-29(39)11-19-5-3-2-4-6-19/h2-10,12-17H,11H2,1H3,(H,33,36)(H,35,39)(H,37,38).

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

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 541.64 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 138603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).