3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

C₂₈H₂₄N₆OS — CID 137117025

About 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137117025) has the molecular formula C₂₈H₂₄N₆OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137117025
• Molecular Formula: C₂₈H₂₄N₆OS
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.17
• IUPAC Name: 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H24N6OS/c1-16(2)8-27(35)31-19-9-18(12-29-13-19)17-5-6-23-21(10-17)28(34-33-23)24-11-20-22(26-4-3-7-36-26)14-30-15-25(20)32-24/h3-7,9-16,32H,8H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: AQQKJBUVVAFBLB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	6.88
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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137117025) is 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is AQQKJBUVVAFBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-16(2)8-27(35)31-19-9-18(12-29-13-19)17-5-6-23-21(10-17)28(34-33-23)24-11-20-22(26-4-3-7-36-26)14-30-15-25(20)32-24/h3-7,9-16,32H,8H2,1-2H3,(H,31,35)(H,33,34).

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

3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 492.61 g/mol, XLogP of 6.88, 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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137117025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137117025 — identifiers, structure, computed properties (public domain)

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