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

C25H24ClFN6O4 — CID 129164670

IUPACN-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOCCOc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-16(12-19(22)26)13-20(24(35)31-25(15-28)8-9-25)30-23(34)21-14-29-33(32-21)18-5-3-17(27)4-6-18/h2-7,12,14,20H,8-11,13H2,1H3,(H,30,34)(H,31,35)/t20-/m0/s1
InChIKeyHKOAKGDAFQBLDF-FQEVSTJZSA-N
MW526.96 g/mol
LogP2.60
Rot. Bonds11

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

N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164670) has the molecular formula C25H24ClFN6O4 and a molecular weight of 526.96 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164670
Molecular FormulaC25H24ClFN6O4
Molecular Weight526.96 g/mol
Exact Mass526.15
IUPAC NameN-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOCCOc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-16(12-19(22)26)13-20(24(35)31-25(15-28)8-9-25)30-23(34)21-14-29-33(32-21)18-5-3-17(27)4-6-18/h2-7,12,14,20H,8-11,13H2,1H3,(H,30,34)(H,31,35)/t20-/m0/s1
InChIKeyHKOAKGDAFQBLDF-FQEVSTJZSA-N
XLogP2.60
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164670) is N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is COCCOc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is HKOAKGDAFQBLDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24ClFN6O4/c1-36-10-11-37-22-7-2-16(12-19(22)26)13-20(24(35)31-25(15-28)8-9-25)30-23(34)21-14-29-33(32-21)18-5-3-17(27)4-6-18/h2-7,12,14,20H,8-11,13H2,1H3,(H,30,34)(H,31,35)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 526.96 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).