N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C25H24ClFN6O4 — CID 129164674

IUPACN-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOCCOc1ccc(C[C@@](C=O)(NC(=O)c2cnn(-c3ccc(F)cc3)n2)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-17(12-20(22)26)13-25(16-34,32-24(15-28)8-9-24)30-23(35)21-14-29-33(31-21)19-5-3-18(27)4-6-19/h2-7,12,14,16,32H,8-11,13H2,1H3,(H,30,35)/t25-/m1/s1
InChIKeyHPIUATPCGURAEW-RUZDIDTESA-N
MW526.96 g/mol
LogP2.60
Rot. Bonds12

About N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164674) has the molecular formula C25H24ClFN6O4 and a molecular weight of 526.96 g/mol. Its IUPAC name is N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164674
Molecular FormulaC25H24ClFN6O4
Molecular Weight526.96 g/mol
Exact Mass526.15
IUPAC NameN-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOCCOc1ccc(C[C@@](C=O)(NC(=O)c2cnn(-c3ccc(F)cc3)n2)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-17(12-20(22)26)13-25(16-34,32-24(15-28)8-9-24)30-23(35)21-14-29-33(31-21)19-5-3-18(27)4-6-19/h2-7,12,14,16,32H,8-11,13H2,1H3,(H,30,35)/t25-/m1/s1
InChIKeyHPIUATPCGURAEW-RUZDIDTESA-N
XLogP2.60
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164681
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
CID 129164668
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
CID 129164684
2-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]triazole-4-carboxamide
CID 111485653
methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate
CID 99695986
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-fluorophenyl)triazole-4-carboxamide
CID 119598860
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 129164758
methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate
CID 170886336
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223044
ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 145347361
N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 164637668

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164674) is N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is COCCOc1ccc(C[C@@](C=O)(NC(=O)c2cnn(-c3ccc(F)cc3)n2)NC2(C#N)CC2)cc1Cl.
What is the InChIKey of N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is HPIUATPCGURAEW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-17(12-20(22)26)13-25(16-34,32-24(15-28)8-9-24)30-23(35)21-14-29-33(31-21)19-5-3-18(27)4-6-19/h2-7,12,14,16,32H,8-11,13H2,1H3,(H,30,35)/t25-/m1/s1.
What are the key properties of N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 526.96 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).