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

C28H23N7O2S — CID 137112761

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137112761) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137112761
• Molecular Formula: C28H23N7O2S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(C(C)=O)s6)cncc5[nH]4)c3n2)c1
• InChI: InChI=1S/C28H23N7O2S/c1-3-4-26(37)31-17-9-16(11-29-12-17)20-5-6-21-27(33-20)28(35-34-21)22-10-18-19(13-30-14-23(18)32-22)25-8-7-24(38-25)15(2)36/h5-14,32H,3-4H2,1-2H3,(H,31,37)(H,34,35)
• InChIKey: QNWSEWUPIURBTQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137112761) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(C(C)=O)s6)cncc5[nH]4)c3n2)c1.

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

The InChIKey is QNWSEWUPIURBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S/c1-3-4-26(37)31-17-9-16(11-29-12-17)20-5-6-21-27(33-20)28(35-34-21)22-10-18-19(13-30-14-23(18)32-22)25-8-7-24(38-25)15(2)36/h5-14,32H,3-4H2,1-2H3,(H,31,37)(H,34,35).

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 521.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).