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

C22H18ClFN6O2 — CID 129164663

IUPACN-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-4-2-1-3-14(17)11-18(21(32)28-22(13-25)9-10-22)27-20(31)19-12-26-30(29-19)16-7-5-15(24)6-8-16/h1-8,12,18H,9-11H2,(H,27,31)(H,28,32)/t18-/m0/s1
InChIKeyHVCLOYWKQKXGJC-SFHVURJKSA-N
MW452.88 g/mol
LogP2.57
Rot. Bonds7

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

N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164663) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164663
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC NameN-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-4-2-1-3-14(17)11-18(21(32)28-22(13-25)9-10-22)27-20(31)19-12-26-30(29-19)16-7-5-15(24)6-8-16/h1-8,12,18H,9-11H2,(H,27,31)(H,28,32)/t18-/m0/s1
InChIKeyHVCLOYWKQKXGJC-SFHVURJKSA-N
XLogP2.57
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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 ≤ 106

Analyze N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-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

Related Compounds

N-[(2S)-3-(4-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164666
N-[(2S)-3-(3-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164696
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164710
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
CID 129178772
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
CID 129178773
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129178852
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285646
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285648
N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285655
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285657
N-(1-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl)-2-(4-fluorophenyl)acetamide
CID 49665408
N-[1-(2-chlorophenyl)ethyl]-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 45167670

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164663) is N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is HVCLOYWKQKXGJC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-17-4-2-1-3-14(17)11-18(21(32)28-22(13-25)9-10-22)27-20(31)19-12-26-30(29-19)16-7-5-15(24)6-8-16/h1-8,12,18H,9-11H2,(H,27,31)(H,28,32)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 452.88 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).