N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C22H19FN6O2 — CID 135285648

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H19FN6O2/c23-16-6-8-17(9-7-16)29-25-13-19(28-29)20(30)26-18(12-15-4-2-1-3-5-15)21(31)27-22(14-24)10-11-22/h1-9,13,18H,10-12H2,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyGSYMAZJSPJTCTH-SFHVURJKSA-N
MW418.43 g/mol
LogP1.92
Rot. Bonds7

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 135285648) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID135285648
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H19FN6O2/c23-16-6-8-17(9-7-16)29-25-13-19(28-29)20(30)26-18(12-15-4-2-1-3-5-15)21(31)27-22(14-24)10-11-22/h1-9,13,18H,10-12H2,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyGSYMAZJSPJTCTH-SFHVURJKSA-N
XLogP1.92
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53377976
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
CID 53378924
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-fluorobenzamide
CID 71457817
N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164663
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]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164710
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129178852
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285646
N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285655
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285657
N-[3-(cyclopropylcarbamoyl)phenyl]-2-phenyl-2H-1,2,3-triazole-4-carboxamide
CID 9465614

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 135285648) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is GSYMAZJSPJTCTH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-16-6-8-17(9-7-16)29-25-13-19(28-29)20(30)26-18(12-15-4-2-1-3-5-15)21(31)27-22(14-24)10-11-22/h1-9,13,18H,10-12H2,(H,26,30)(H,27,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135285648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).