N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C22H18ClFN6O2 — CID 129164711

IUPACN-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2cccc(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-16-3-1-2-15(10-16)11-22(14-31,29-21(13-25)8-9-21)27-20(32)19-12-26-30(28-19)18-6-4-17(24)5-7-18/h1-7,10,12,14,29H,8-9,11H2,(H,27,32)/t22-/m1/s1
InChIKeyNJRGCBDYWLOZQS-JOCHJYFZSA-N
MW452.88 g/mol
LogP2.57
Rot. Bonds8

About N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164711) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164711
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC NameN-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2cccc(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-16-3-1-2-15(10-16)11-22(14-31,29-21(13-25)8-9-21)27-20(32)19-12-26-30(28-19)18-6-4-17(24)5-7-18/h1-7,10,12,14,29H,8-9,11H2,(H,27,32)/t22-/m1/s1
InChIKeyNJRGCBDYWLOZQS-JOCHJYFZSA-N
XLogP2.57
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide 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 N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164711) is N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2cccc(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is NJRGCBDYWLOZQS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-16-3-1-2-15(10-16)11-22(14-31,29-21(13-25)8-9-21)27-20(32)19-12-26-30(28-19)18-6-4-17(24)5-7-18/h1-7,10,12,14,29H,8-9,11H2,(H,27,32)/t22-/m1/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 452.88 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).