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

C26H20ClFN6O3 — CID 167540409

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)cc3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C26H20ClFN6O3/c1-15(20-10-19(28)14-31-26(20)27)37-24(36)11-22-25(32-33-34(22)2)21-8-7-18(13-30-21)23(35)9-16-3-5-17(12-29)6-4-16/h3-8,10,13-15H,9,11H2,1-2H3/t15-/m1/s1
InChIKeyVNSKOFDAMDEZKO-OAHLLOKOSA-N
MW518.94 g/mol
LogP4.21
Rot. Bonds8

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

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167540409) has the molecular formula C26H20ClFN6O3 and a molecular weight of 518.94 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167540409
Molecular FormulaC26H20ClFN6O3
Molecular Weight518.94 g/mol
Exact Mass518.13
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)cc3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C26H20ClFN6O3/c1-15(20-10-19(28)14-31-26(20)27)37-24(36)11-22-25(32-33-34(22)2)21-8-7-18(13-30-21)23(35)9-16-3-5-17(12-29)6-4-16/h3-8,10,13-15H,9,11H2,1-2H3/t15-/m1/s1
InChIKeyVNSKOFDAMDEZKO-OAHLLOKOSA-N
XLogP4.21
TPSA123.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 54.21
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

Ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 59765440
Ethyl 4-chloro-2-(3-fluorophenyl)-1,5-naphthyridine-3-carboxylate
CID 67240006
Ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87747089
Ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87747278
Ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87800323
Ethyl 8-chloro-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxylate
CID 89725095
methyl 6-[5-(2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146661814
methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146662075
Methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146662127
methyl 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146662157
Methyl 6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 147337509
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157975068

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167540409) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)cc3)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is VNSKOFDAMDEZKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20ClFN6O3/c1-15(20-10-19(28)14-31-26(20)27)37-24(36)11-22-25(32-33-34(22)2)21-8-7-18(13-30-21)23(35)9-16-3-5-17(12-29)6-4-16/h3-8,10,13-15H,9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 518.94 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167540409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).