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

C22H17Cl2FN6O2 — CID 129164691

IUPACN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H17Cl2FN6O2/c23-17-6-1-14(9-18(17)24)10-22(13-32,30-21(12-26)7-8-21)28-20(33)19-11-27-31(29-19)16-4-2-15(25)3-5-16/h1-6,9,11,13,30H,7-8,10H2,(H,28,33)/t22-/m1/s1
InChIKeyQTDCYAGWIAMZLW-JOCHJYFZSA-N
MW487.32 g/mol
LogP3.23
Rot. Bonds8

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

N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164691) has the molecular formula C22H17Cl2FN6O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164691
Molecular FormulaC22H17Cl2FN6O2
Molecular Weight487.32 g/mol
Exact Mass486.08
IUPAC NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H17Cl2FN6O2/c23-17-6-1-14(9-18(17)24)10-22(13-32,30-21(12-26)7-8-21)28-20(33)19-11-27-31(29-19)16-4-2-15(25)3-5-16/h1-6,9,11,13,30H,7-8,10H2,(H,28,33)/t22-/m1/s1
InChIKeyQTDCYAGWIAMZLW-JOCHJYFZSA-N
XLogP3.23
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.23
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'}

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Related Compounds

N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164663
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]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide
CID 129178768
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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
CID 129178794
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-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
CID 129164664
N-[(2S)-1-(4-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164669
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164691) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is QTDCYAGWIAMZLW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17Cl2FN6O2/c23-17-6-1-14(9-18(17)24)10-22(13-32,30-21(12-26)7-8-21)28-20(33)19-11-27-31(29-19)16-4-2-15(25)3-5-16/h1-6,9,11,13,30H,7-8,10H2,(H,28,33)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 487.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).