[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C24H18Cl3FN6O3 — CID 167562948

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(Cl)c3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C24H18Cl3FN6O3/c1-12(16-8-15(28)11-30-24(16)27)37-22(36)9-18-23(32-33-34(18)2)17-4-3-14(10-29-17)19(35)5-13-6-20(25)31-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1
InChIKeyDXDAYCWDKFDAGI-GFCCVEGCSA-N
MW563.80 g/mol
LogP5.04
Rot. Bonds8

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167562948) has the molecular formula C24H18Cl3FN6O3 and a molecular weight of 563.80 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)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-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167562948
Molecular FormulaC24H18Cl3FN6O3
Molecular Weight563.80 g/mol
Exact Mass562.05
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(Cl)c3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C24H18Cl3FN6O3/c1-12(16-8-15(28)11-30-24(16)27)37-22(36)9-18-23(32-33-34(18)2)17-4-3-14(10-29-17)19(35)5-13-6-20(25)31-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1
InChIKeyDXDAYCWDKFDAGI-GFCCVEGCSA-N
XLogP5.04
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 145955746
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 145956293
Preparation of (R)-1-(2-chloropyridin-3-yl)ethyl (4-(6-fluoro-5-(6-(trifluoromethyl)nicotinamido)pyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 169644360
Ethyl 1-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
CID 139226280
Ethyl-4-chloro-6-fluoro[1,5]naphthyridine-3-carboxylate
CID 59597487
Ethyl 4-chloro-2-(3-fluorophenyl)-1,5-naphthyridine-3-carboxylate
CID 67240006
Ethyl 8-chloro-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxylate
CID 89725095
Ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
CID 129138240
Propan-2-yl 1-(2-chloropyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 134340515
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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)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-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167562948) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)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-(2,6-dichloro-4-pyridinyl)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-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(Cl)c3)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is DXDAYCWDKFDAGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H18Cl3FN6O3/c1-12(16-8-15(28)11-30-24(16)27)37-22(36)9-18-23(32-33-34(18)2)17-4-3-14(10-29-17)19(35)5-13-6-20(25)31-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 563.80 g/mol, XLogP of 5.04, 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-(2,6-dichloro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167562948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).