(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide

C32H34ClFN6O3 — CID 67521599

IUPAC(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)[C@H](Cc2cccc(F)c2)NC(C)=O)C2CCCC2)cc1Cl
InChIInChI=1S/C32H34ClFN6O3/c1-21(41)36-28(19-22-6-5-7-25(34)18-22)32(42)39(26-8-3-4-9-26)16-17-40-31(24-10-11-29(43-2)27(33)20-24)37-30(38-40)23-12-14-35-15-13-23/h5-7,10-15,18,20,26,28H,3-4,8-9,16-17,19H2,1-2H3,(H,36,41)/t28-/m0/s1
InChIKeyCADVSXQTUUWMJA-NDEPHWFRSA-N
MW605.11 g/mol
LogP5.33
Rot. Bonds11

About (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide

(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide (PubChem CID 67521599) has the molecular formula C32H34ClFN6O3 and a molecular weight of 605.11 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide
PubChem CID67521599
Molecular FormulaC32H34ClFN6O3
Molecular Weight605.11 g/mol
Exact Mass604.24
IUPAC Name(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)[C@H](Cc2cccc(F)c2)NC(C)=O)C2CCCC2)cc1Cl
InChIInChI=1S/C32H34ClFN6O3/c1-21(41)36-28(19-22-6-5-7-25(34)18-22)32(42)39(26-8-3-4-9-26)16-17-40-31(24-10-11-29(43-2)27(33)20-24)37-30(38-40)23-12-14-35-15-13-23/h5-7,10-15,18,20,26,28H,3-4,8-9,16-17,19H2,1-2H3,(H,36,41)/t28-/m0/s1
InChIKeyCADVSXQTUUWMJA-NDEPHWFRSA-N
XLogP5.33
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide with MolForge

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Related Compounds

2-(3-Chloro-4-methoxyphenyl)-N-{1-oxo-1-[4-(pyridin-2-YL)piperazin-1-YL]propan-2-YL}acetamide
CID 53161573
3-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea
CID 11319761
1-[2-[5-(3-Chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea
CID 11365569
1-[2-[5-(3-Chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-fluorophenyl)urea
CID 11466776
(3R)-3-amino-N-[1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl]-4-(2-fluorophenyl)butanamide
CID 11511623
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide
CID 67521478
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide
CID 67521524
1-[2-[5-(3-Chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea
CID 67521687
2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide
CID 67521721
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-methylbenzamide
CID 67521795
1-[2-[5-(3-Chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea
CID 67521805
2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide
CID 67521830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide (CID 67521599) is (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)[C@H](Cc2cccc(F)c2)NC(C)=O)C2CCCC2)cc1Cl.
What is the InChIKey of (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide?
The InChIKey is CADVSXQTUUWMJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34ClFN6O3/c1-21(41)36-28(19-22-6-5-7-25(34)18-22)32(42)39(26-8-3-4-9-26)16-17-40-31(24-10-11-29(43-2)27(33)20-24)37-30(38-40)23-12-14-35-15-13-23/h5-7,10-15,18,20,26,28H,3-4,8-9,16-17,19H2,1-2H3,(H,36,41)/t28-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide?
(2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide has a molecular weight of 605.11 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 67521599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).