[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C24H18ClF3N6O3 — CID 167547722

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(Cl)c3F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H18ClF3N6O3/c1-12(16-8-15(26)11-31-24(16)28)37-20(36)9-18-22(32-33-34(18)2)17-4-3-14(10-30-17)19(35)7-13-5-6-29-23(25)21(13)27/h3-6,8,10-12H,7,9H2,1-2H3/t12-/m1/s1
InChIKeyFJHDNPGLIDIPAD-GFCCVEGCSA-N
MW530.89 g/mol
LogP4.01
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167547722) has the molecular formula C24H18ClF3N6O3 and a molecular weight of 530.89 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167547722
Molecular FormulaC24H18ClF3N6O3
Molecular Weight530.89 g/mol
Exact Mass530.11
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(Cl)c3F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H18ClF3N6O3/c1-12(16-8-15(26)11-31-24(16)28)37-20(36)9-18-22(32-33-34(18)2)17-4-3-14(10-30-17)19(35)7-13-5-6-29-23(25)21(13)27/h3-6,8,10-12H,7,9H2,1-2H3/t12-/m1/s1
InChIKeyFJHDNPGLIDIPAD-GFCCVEGCSA-N
XLogP4.01
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.89
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 169644360
Ethyl 5-(6-chloro-3-pyridinyl)-1-(2,4-difluorophenyl)triazole-4-carboxylate
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Ethyl 4-chloro-2-(3-fluorophenyl)-1,5-naphthyridine-3-carboxylate
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CID 67498258
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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167547722) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(Cl)c3F)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is FJHDNPGLIDIPAD-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H18ClF3N6O3/c1-12(16-8-15(26)11-31-24(16)28)37-20(36)9-18-22(32-33-34(18)2)17-4-3-14(10-30-17)19(35)7-13-5-6-29-23(25)21(13)27/h3-6,8,10-12H,7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 530.89 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-chloro-3-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167547722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).