6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

C24H26F3N7O2S — CID 171530763

About 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 171530763) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
• PubChem CID: 171530763
• Molecular Formula: C24H26F3N7O2S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.18
• IUPAC Name: 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CN(C)C[C@@H]4F)cccn3c2SC(F)F)n1
• InChI: InChI=1S/C24H26F3N7O2S/c1-28-22(35)16-8-9-19(36-3)20(31-16)29-10-4-6-17-23(37-24(26)27)34-11-5-7-15(21(34)32-17)30-18-13-33(2)12-14(18)25/h5,7-9,11,14,18,24,30H,10,12-13H2,1-3H3,(H,28,35)(H,29,31)/t14-,18+/m0/s1
• InChIKey: QLUHSEARXOXILG-KBXCAEBGSA-N
• XLogP: 2.94
• TPSA: 95.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?

The IUPAC name of 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (CID 171530763) is 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?

The canonical SMILES for 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CN(C)C[C@@H]4F)cccn3c2SC(F)F)n1.

What is the InChIKey of 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?

The InChIKey is QLUHSEARXOXILG-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-28-22(35)16-8-9-19(36-3)20(31-16)29-10-4-6-17-23(37-24(26)27)34-11-5-7-15(21(34)32-17)30-18-13-33(2)12-14(18)25/h5,7-9,11,14,18,24,30H,10,12-13H2,1-3H3,(H,28,35)(H,29,31)/t14-,18+/m0/s1.

What are the key properties of 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?

6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(difluoromethylsulfanyl)-8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 171530763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).