(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide

C27H25Cl2N9O2 — CID 126553916

IUPAC(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
SMILESO=C(Nc1n[nH]c(C2CCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C27H25Cl2N9O2/c28-18-9-10-21(38-14-23(29)33-36-38)19(12-18)20-13-24(39)37(15-30-20)22(11-16-5-2-1-3-6-16)26(40)32-27-31-25(34-35-27)17-7-4-8-17/h1-3,5-6,9-10,12-15,17,22,33,36H,4,7-8,11H2,(H2,31,32,34,35,40)/t22-/m0/s1
InChIKeyZFIZATSEAJLQLB-QFIPXVFZSA-N
MW578.46 g/mol
LogP4.24
Rot. Bonds8

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide (PubChem CID 126553916) has the molecular formula C27H25Cl2N9O2 and a molecular weight of 578.46 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
PubChem CID126553916
Molecular FormulaC27H25Cl2N9O2
Molecular Weight578.46 g/mol
Exact Mass577.15
IUPAC Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
SMILESO=C(Nc1n[nH]c(C2CCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C27H25Cl2N9O2/c28-18-9-10-21(38-14-23(29)33-36-38)19(12-18)20-13-24(39)37(15-30-20)22(11-16-5-2-1-3-6-16)26(40)32-27-31-25(34-35-27)17-7-4-8-17/h1-3,5-6,9-10,12-15,17,22,33,36H,4,7-8,11H2,(H2,31,32,34,35,40)/t22-/m0/s1
InChIKeyZFIZATSEAJLQLB-QFIPXVFZSA-N
XLogP4.24
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.46
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide 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)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide (CID 126553916) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide is O=C(Nc1n[nH]c(C2CCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?
The InChIKey is ZFIZATSEAJLQLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25Cl2N9O2/c28-18-9-10-21(38-14-23(29)33-36-38)19(12-18)20-13-24(39)37(15-30-20)22(11-16-5-2-1-3-6-16)26(40)32-27-31-25(34-35-27)17-7-4-8-17/h1-3,5-6,9-10,12-15,17,22,33,36H,4,7-8,11H2,(H2,31,32,34,35,40)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide has a molecular weight of 578.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 126553916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).