2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide

C26H27ClF4N6O — CID 178182403

About 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide

2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide (PubChem CID 178182403) has the molecular formula C26H27ClF4N6O and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide
• PubChem CID: 178182403
• Molecular Formula: C26H27ClF4N6O
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2CC(F)(F)F)cc1Cl
• InChI: InChI=1S/C26H27ClF4N6O/c1-32-25(38)17-8-7-16(13-18(17)27)33-10-3-5-21-23(14-26(29,30)31)37-11-4-6-22(24(37)35-21)34-20-9-12-36(2)15-19(20)28/h4,6-8,11,13,19-20,33-34H,9-10,12,14-15H2,1-2H3,(H,32,38)/t19-,20+/m0/s1
• InChIKey: KZLGRNVXHWWOIR-VQTJNVASSA-N
• XLogP: 4.37
• TPSA: 73.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide (CID 178182403) is 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2CC(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide?

The InChIKey is KZLGRNVXHWWOIR-VQTJNVASSA-N. The full InChI is InChI=1S/C26H27ClF4N6O/c1-32-25(38)17-8-7-16(13-18(17)27)33-10-3-5-21-23(14-26(29,30)31)37-11-4-6-22(24(37)35-21)34-20-9-12-36(2)15-19(20)28/h4,6-8,11,13,19-20,33-34H,9-10,12,14-15H2,1-2H3,(H,32,38)/t19-,20+/m0/s1.

What are the key properties of 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide?

2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide has a molecular weight of 550.99 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-methylbenzamide is sourced from PubChem (CID 178182403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).