1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C27H24F5N7O3 — CID 118622223

IUPAC1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CC[C@H](F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)c(=O)c1F
InChIInChI=1S/C27H24F5N7O3/c28-18(9-11-38-12-10-20(24(29)26(38)42)35-23(40)13-17-5-2-1-3-6-17)15-39-16-21(36-37-39)25(41)33-14-19-7-4-8-22(34-19)27(30,31)32/h1-8,10,12,16,18H,9,11,13-15H2,(H,33,41)(H,35,40)/t18-/m0/s1
InChIKeyFEDLUFSFJGHJGX-SFHVURJKSA-N
MW589.53 g/mol
LogP3.53
Rot. Bonds11

About 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622223) has the molecular formula C27H24F5N7O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118622223
Molecular FormulaC27H24F5N7O3
Molecular Weight589.53 g/mol
Exact Mass589.19
IUPAC Name1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CC[C@H](F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)c(=O)c1F
InChIInChI=1S/C27H24F5N7O3/c28-18(9-11-38-12-10-20(24(29)26(38)42)35-23(40)13-17-5-2-1-3-6-17)15-39-16-21(36-37-39)25(41)33-14-19-7-4-8-22(34-19)27(30,31)32/h1-8,10,12,16,18H,9,11,13-15H2,(H,33,41)(H,35,40)/t18-/m0/s1
InChIKeyFEDLUFSFJGHJGX-SFHVURJKSA-N
XLogP3.53
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622223) is 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1ccn(CC[C@H](F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)c(=O)c1F.
What is the InChIKey of 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is FEDLUFSFJGHJGX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24F5N7O3/c28-18(9-11-38-12-10-20(24(29)26(38)42)35-23(40)13-17-5-2-1-3-6-17)15-39-16-21(36-37-39)25(41)33-14-19-7-4-8-22(34-19)27(30,31)32/h1-8,10,12,16,18H,9,11,13-15H2,(H,33,41)(H,35,40)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 589.53 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).