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

C20H20Cl2N6O2 — CID 129164741

IUPACN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C20H20Cl2N6O2/c21-15-5-4-13(8-16(15)22)9-20(12-29,27-19(11-23)6-7-19)25-18(30)17-10-24-28(26-17)14-2-1-3-14/h4-5,8,10,12,14,27H,1-3,6-7,9H2,(H,25,30)/t20-/m1/s1
InChIKeyBNVINRXHHXBCOI-HXUWFJFHSA-N
MW447.33 g/mol
LogP2.82
Rot. Bonds8

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

N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (PubChem CID 129164741) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
PubChem CID129164741
Molecular FormulaC20H20Cl2N6O2
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C20H20Cl2N6O2/c21-15-5-4-13(8-16(15)22)9-20(12-29,27-19(11-23)6-7-19)25-18(30)17-10-24-28(26-17)14-2-1-3-14/h4-5,8,10,12,14,27H,1-3,6-7,9H2,(H,25,30)/t20-/m1/s1
InChIKeyBNVINRXHHXBCOI-HXUWFJFHSA-N
XLogP2.82
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (CID 129164741) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?
The InChIKey is BNVINRXHHXBCOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2/c21-15-5-4-13(8-16(15)22)9-20(12-29,27-19(11-23)6-7-19)25-18(30)17-10-24-28(26-17)14-2-1-3-14/h4-5,8,10,12,14,27H,1-3,6-7,9H2,(H,25,30)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 2.82, 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-cyclobutyltriazole-4-carboxamide is sourced from PubChem (CID 129164741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).