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

C19H18Cl2N6O3 — CID 129178794

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C19H18Cl2N6O3/c20-13-2-1-11(5-14(13)21)6-15(18(29)25-19(10-22)3-4-19)24-17(28)16-7-23-27(26-16)12-8-30-9-12/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyFRJCLNHDXYBCDD-HNNXBMFYSA-N
MW449.30 g/mol
LogP1.67
Rot. Bonds7

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

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (PubChem CID 129178794) has the molecular formula C19H18Cl2N6O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
PubChem CID129178794
Molecular FormulaC19H18Cl2N6O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C19H18Cl2N6O3/c20-13-2-1-11(5-14(13)21)6-15(18(29)25-19(10-22)3-4-19)24-17(28)16-7-23-27(26-16)12-8-30-9-12/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyFRJCLNHDXYBCDD-HNNXBMFYSA-N
XLogP1.67
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-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-(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)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164691
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
CID 129164707
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
CID 129164741
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide
CID 129164770
(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide
CID 129178774

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (CID 129178794) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The InChIKey is FRJCLNHDXYBCDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3/c20-13-2-1-11(5-14(13)21)6-15(18(29)25-19(10-22)3-4-19)24-17(28)16-7-23-27(26-16)12-8-30-9-12/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide has a molecular weight of 449.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 129178794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).