2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H29F2N9O3S — CID 155524929

About 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 155524929) has the molecular formula C28H29F2N9O3S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 155524929
• Molecular Formula: C28H29F2N9O3S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCN(C)CC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H29F2N9O3S/c1-36-7-9-37(10-8-36)11-12-38-18-24(33-35-38)25-16-31-27-6-3-19(17-39(25)27)20-13-23(28(42-2)32-15-20)34-43(40,41)26-5-4-21(29)14-22(26)30/h3-6,13-18,34H,7-12H2,1-2H3
• InChIKey: PYSZGRIABOEQCP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 155524929) is 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCN(C)CC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is PYSZGRIABOEQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O3S/c1-36-7-9-37(10-8-36)11-12-38-18-24(33-35-38)25-16-31-27-6-3-19(17-39(25)27)20-13-23(28(42-2)32-15-20)34-43(40,41)26-5-4-21(29)14-22(26)30/h3-6,13-18,34H,7-12H2,1-2H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 609.66 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 155524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).