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

C23H17ClFN7O2 — CID 129164740

IUPACN-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccc(C[C@@](C=O)(NC(=O)c2cnn(-c3ccc(F)cc3)n2)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C23H17ClFN7O2/c24-19-9-15(1-2-16(19)11-26)10-23(14-33,31-22(13-27)7-8-22)29-21(34)20-12-28-32(30-20)18-5-3-17(25)4-6-18/h1-6,9,12,14,31H,7-8,10H2,(H,29,34)/t23-/m1/s1
InChIKeyMVZSKYRRZBFOFJ-HSZRJFAPSA-N
MW477.89 g/mol
LogP2.44
Rot. Bonds8

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

N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164740) has the molecular formula C23H17ClFN7O2 and a molecular weight of 477.89 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164740
Molecular FormulaC23H17ClFN7O2
Molecular Weight477.89 g/mol
Exact Mass477.11
IUPAC NameN-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccc(C[C@@](C=O)(NC(=O)c2cnn(-c3ccc(F)cc3)n2)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C23H17ClFN7O2/c24-19-9-15(1-2-16(19)11-26)10-23(14-33,31-22(13-27)7-8-22)29-21(34)20-12-28-32(30-20)18-5-3-17(25)4-6-18/h1-6,9,12,14,31H,7-8,10H2,(H,29,34)/t23-/m1/s1
InChIKeyMVZSKYRRZBFOFJ-HSZRJFAPSA-N
XLogP2.44
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164740) is N-[(2S)-1-(3-chloro-4-cyanophenyl)-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-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#Cc1ccc(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-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is MVZSKYRRZBFOFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17ClFN7O2/c24-19-9-15(1-2-16(19)11-26)10-23(14-33,31-22(13-27)7-8-22)29-21(34)20-12-28-32(30-20)18-5-3-17(25)4-6-18/h1-6,9,12,14,31H,7-8,10H2,(H,29,34)/t23-/m1/s1.
What are the key properties of N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 477.89 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-4-cyanophenyl)-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).