N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C24H19ClF6N4O3 — CID 167304250

About N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 167304250) has the molecular formula C24H19ClF6N4O3 and a molecular weight of 560.88 g/mol. Its IUPAC name is N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 167304250
• Molecular Formula: C24H19ClF6N4O3
• Molecular Weight: 560.88 g/mol
• Exact Mass: 560.10
• IUPAC Name: N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@H](Oc1cc(-n2nc3n(c2=O)CCC2(CC2)C3)c(F)cc1C(=O)Nc1c(Cl)ccc(F)c1F)C(F)(F)F
• InChI: InChI=1S/C24H19ClF6N4O3/c1-11(24(29,30)31)38-17-9-16(35-22(37)34-7-6-23(4-5-23)10-18(34)33-35)15(27)8-12(17)21(36)32-20-13(25)2-3-14(26)19(20)28/h2-3,8-9,11H,4-7,10H2,1H3,(H,32,36)/t11-/m0/s1
• InChIKey: RPAQZBAOIGDDRO-NSHDSACASA-N
• XLogP: 5.41
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.88
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 167304250) is N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CCC2(CC2)C3)c(F)cc1C(=O)Nc1c(Cl)ccc(F)c1F)C(F)(F)F.

What is the InChIKey of N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is RPAQZBAOIGDDRO-NSHDSACASA-N. The full InChI is InChI=1S/C24H19ClF6N4O3/c1-11(24(29,30)31)38-17-9-16(35-22(37)34-7-6-23(4-5-23)10-18(34)33-35)15(27)8-12(17)21(36)32-20-13(25)2-3-14(26)19(20)28/h2-3,8-9,11H,4-7,10H2,1H3,(H,32,36)/t11-/m0/s1.

What are the key properties of N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 560.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,3-difluorophenyl)-5-fluoro-4-(3-oxospiro[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7,1'-cyclopropane]-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 167304250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).