[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

C28H25F2N5O3 — CID 167547724

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)C[C@@H]3C[C@H]3c3ccccc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C28H25F2N5O3/c1-16(21-12-20(29)15-32-28(21)30)38-26(37)13-24-27(33-34-35(24)2)23-9-8-18(14-31-23)25(36)11-19-10-22(19)17-6-4-3-5-7-17/h3-9,12,14-16,19,22H,10-11,13H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyRWFLYCWQAOQPHR-WVBUVRCRSA-N
MW517.54 g/mol
LogP4.77
Rot. Bonds9

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167547724) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167547724
Molecular FormulaC28H25F2N5O3
Molecular Weight517.54 g/mol
Exact Mass517.19
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)C[C@@H]3C[C@H]3c3ccccc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C28H25F2N5O3/c1-16(21-12-20(29)15-32-28(21)30)38-26(37)13-24-27(33-34-35(24)2)23-9-8-18(14-31-23)25(36)11-19-10-22(19)17-6-4-3-5-7-17/h3-9,12,14-16,19,22H,10-11,13H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyRWFLYCWQAOQPHR-WVBUVRCRSA-N
XLogP4.77
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-Benzyltriazol-4-yl)methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145954332
[1-[(4-Methylphenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145957409
[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-Propan-2-ylphenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145960995
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
Ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770113
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167547724) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)C[C@@H]3C[C@H]3c3ccccc3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is RWFLYCWQAOQPHR-WVBUVRCRSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-16(21-12-20(29)15-32-28(21)30)38-26(37)13-24-27(33-34-35(24)2)23-9-8-18(14-31-23)25(36)11-19-10-22(19)17-6-4-3-5-7-17/h3-9,12,14-16,19,22H,10-11,13H2,1-2H3/t16-,19+,22+/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 517.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167547724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).