(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

C25H27ClFN5O4 — CID 118252310

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CN1CC[C@H]1CO)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C25H27ClFN5O4/c26-18-5-6-22(27)21(11-18)16-3-1-15(2-4-16)9-19(29-24(34)23-12-28-31-30-23)10-17(25(35)36)13-32-8-7-20(32)14-33/h1-6,11-12,17,19-20,33H,7-10,13-14H2,(H,29,34)(H,35,36)(H,28,30,31)/t17?,19-,20+/m1/s1
InChIKeyFPRRBXXQSJVADL-GQXIWKRZSA-N
MW515.97 g/mol
LogP2.76
Rot. Bonds11

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 118252310) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID118252310
Molecular FormulaC25H27ClFN5O4
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CN1CC[C@H]1CO)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C25H27ClFN5O4/c26-18-5-6-22(27)21(11-18)16-3-1-15(2-4-16)9-19(29-24(34)23-12-28-31-30-23)10-17(25(35)36)13-32-8-7-20(32)14-33/h1-6,11-12,17,19-20,33H,7-10,13-14H2,(H,29,34)(H,35,36)(H,28,30,31)/t17?,19-,20+/m1/s1
InChIKeyFPRRBXXQSJVADL-GQXIWKRZSA-N
XLogP2.76
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 118252310) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is O=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CN1CC[C@H]1CO)C(=O)O)c1cn[nH]n1.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is FPRRBXXQSJVADL-GQXIWKRZSA-N. The full InChI is InChI=1S/C25H27ClFN5O4/c26-18-5-6-22(27)21(11-18)16-3-1-15(2-4-16)9-19(29-24(34)23-12-28-31-30-23)10-17(25(35)36)13-32-8-7-20(32)14-33/h1-6,11-12,17,19-20,33H,7-10,13-14H2,(H,29,34)(H,35,36)(H,28,30,31)/t17?,19-,20+/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 515.97 g/mol, XLogP of 2.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 118252310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).