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

C19H18Cl2N6O3 — CID 129164707

IUPACN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C19H18Cl2N6O3/c20-14-2-1-12(5-15(14)21)6-19(11-28,26-18(10-22)3-4-18)24-17(29)16-7-23-27(25-16)13-8-30-9-13/h1-2,5,7,11,13,26H,3-4,6,8-9H2,(H,24,29)/t19-/m1/s1
InChIKeyUGPZUKVKTAIZGD-LJQANCHMSA-N
MW449.30 g/mol
LogP1.67
Rot. Bonds8

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

N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (PubChem CID 129164707) has the molecular formula C19H18Cl2N6O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
PubChem CID129164707
Molecular FormulaC19H18Cl2N6O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C19H18Cl2N6O3/c20-14-2-1-12(5-15(14)21)6-19(11-28,26-18(10-22)3-4-18)24-17(29)16-7-23-27(25-16)13-8-30-9-13/h1-2,5,7,11,13,26H,3-4,6,8-9H2,(H,24,29)/t19-/m1/s1
InChIKeyUGPZUKVKTAIZGD-LJQANCHMSA-N
XLogP1.67
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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 ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (CID 129164707) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The InChIKey is UGPZUKVKTAIZGD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3/c20-14-2-1-12(5-15(14)21)6-19(11-28,26-18(10-22)3-4-18)24-17(29)16-7-23-27(25-16)13-8-30-9-13/h1-2,5,7,11,13,26H,3-4,6,8-9H2,(H,24,29)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide has a molecular weight of 449.30 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(oxetan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 129164707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).