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

C24H19F3N6O3 — CID 167573547

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H19F3N6O3/c1-13(17-9-16(25)12-30-24(17)27)36-22(35)10-19-23(31-32-33(19)2)18-4-3-15(11-29-18)20(34)7-14-5-6-28-21(26)8-14/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1
InChIKeyGFNCVDXZNVXNGZ-CYBMUJFWSA-N
MW496.45 g/mol
LogP3.36
Rot. Bonds8

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167573547) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-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-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167573547
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H19F3N6O3/c1-13(17-9-16(25)12-30-24(17)27)36-22(35)10-19-23(31-32-33(19)2)18-4-3-15(11-29-18)20(34)7-14-5-6-28-21(26)8-14/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1
InChIKeyGFNCVDXZNVXNGZ-CYBMUJFWSA-N
XLogP3.36
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.36
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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Launch Full Analysis

Related Compounds

Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
ethyl 4-[4-(3-pyridinylcarbonyl)-1H-1,2,3-triazol-1-yl]benzenecarboxylate
CID 1489101
isopropyl 3-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484872
3-(1h-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-p-tolylpropan-2-yl nicotinate
CID 76308434
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958153
[1-(3-Fluoro-4-methylphenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958446
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
[(2R)-1-[(2R,5S)-5-[(2R)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
CID 52943934
1-[5-[1-(4-Pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl benzoate
CID 52946414
[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
CID 52947597
methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate
CID 122191483

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-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-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167573547) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-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-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-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(F)c3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is GFNCVDXZNVXNGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-13(17-9-16(25)12-30-24(17)27)36-22(35)10-19-23(31-32-33(19)2)18-4-3-15(11-29-18)20(34)7-14-5-6-28-21(26)8-14/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 496.45 g/mol, XLogP of 3.36, 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-fluoro-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167573547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).