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

C20H18Cl2F2N6O2 — CID 129164664

IUPACN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIInChI=1S/C20H18Cl2F2N6O2/c21-14-2-1-12(5-15(14)22)6-20(11-31,29-18(10-25)3-4-18)27-17(32)16-9-26-30(28-16)13-7-19(23,24)8-13/h1-2,5,9,11,13,29H,3-4,6-8H2,(H,27,32)/t20-/m1/s1
InChIKeyODUPDCJUQUYJFL-HXUWFJFHSA-N
MW483.31 g/mol
LogP3.07
Rot. Bonds8

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

N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide (PubChem CID 129164664) has the molecular formula C20H18Cl2F2N6O2 and a molecular weight of 483.31 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
PubChem CID129164664
Molecular FormulaC20H18Cl2F2N6O2
Molecular Weight483.31 g/mol
Exact Mass482.08
IUPAC NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIInChI=1S/C20H18Cl2F2N6O2/c21-14-2-1-12(5-15(14)22)6-20(11-31,29-18(10-25)3-4-18)27-17(32)16-9-26-30(28-16)13-7-19(23,24)8-13/h1-2,5,9,11,13,29H,3-4,6-8H2,(H,27,32)/t20-/m1/s1
InChIKeyODUPDCJUQUYJFL-HXUWFJFHSA-N
XLogP3.07
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 53.07
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'}

Analyze N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)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)-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)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285657
N-[(2S)-1-(4-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164669
N-[(2S)-1-(2-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164683
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164691
N-[(2S)-1-(3-chlorophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164711
N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164740
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide (CID 129164664) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The InChIKey is ODUPDCJUQUYJFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18Cl2F2N6O2/c21-14-2-1-12(5-15(14)22)6-20(11-31,29-18(10-25)3-4-18)27-17(32)16-9-26-30(28-16)13-7-19(23,24)8-13/h1-2,5,9,11,13,29H,3-4,6-8H2,(H,27,32)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide has a molecular weight of 483.31 g/mol, XLogP of 3.07, 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-(3,3-difluorocyclobutyl)triazole-4-carboxamide is sourced from PubChem (CID 129164664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).