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

C23H18FN7O2 — CID 129178852

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccccc1C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H18FN7O2/c24-17-5-7-18(8-6-17)31-27-13-20(30-31)21(32)28-19(22(33)29-23(14-26)9-10-23)11-15-3-1-2-4-16(15)12-25/h1-8,13,19H,9-11H2,(H,28,32)(H,29,33)/t19-/m0/s1
InChIKeyZBRZBKUQCHNKDM-IBGZPJMESA-N
MW443.44 g/mol
LogP1.79
Rot. Bonds7

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

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129178852) has the molecular formula C23H18FN7O2 and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129178852
Molecular FormulaC23H18FN7O2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccccc1C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H18FN7O2/c24-17-5-7-18(8-6-17)31-27-13-20(30-31)21(32)28-19(22(33)29-23(14-26)9-10-23)11-15-3-1-2-4-16(15)12-25/h1-8,13,19H,9-11H2,(H,28,32)(H,29,33)/t19-/m0/s1
InChIKeyZBRZBKUQCHNKDM-IBGZPJMESA-N
XLogP1.79
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285646
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 135285648
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
N-[(2,5-dioxo-4-phenylimidazolidin-4-yl)methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 156360577
N-[(4-cyclohexyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 156360636
2-(3-cyanophenyl)-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]triazole-4-carboxamide
CID 156360649

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129178852) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#Cc1ccccc1C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is ZBRZBKUQCHNKDM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18FN7O2/c24-17-5-7-18(8-6-17)31-27-13-20(30-31)21(32)28-19(22(33)29-23(14-26)9-10-23)11-15-3-1-2-4-16(15)12-25/h1-8,13,19H,9-11H2,(H,28,32)(H,29,33)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(2-cyanophenyl)-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129178852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).