(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid

C26H17F5N2O4 — CID 170587538

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-n3cccc(C(F)(F)F)c3=O)cccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H17F5N2O4/c27-18-9-3-10-19(28)22(18)23(34)32-20(25(36)37)13-14-5-1-7-16-15(14)6-2-11-21(16)33-12-4-8-17(24(33)35)26(29,30)31/h1-12,20H,13H2,(H,32,34)(H,36,37)/t20-/m0/s1
InChIKeyRQZXNKWWPKRMPK-FQEVSTJZSA-N
MW516.42 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587538) has the molecular formula C26H17F5N2O4 and a molecular weight of 516.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
PubChem CID170587538
Molecular FormulaC26H17F5N2O4
Molecular Weight516.42 g/mol
Exact Mass516.11
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-n3cccc(C(F)(F)F)c3=O)cccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H17F5N2O4/c27-18-9-3-10-19(28)22(18)23(34)32-20(25(36)37)13-14-5-1-7-16-15(14)6-2-11-21(16)33-12-4-8-17(24(33)35)26(29,30)31/h1-12,20H,13H2,(H,32,34)(H,36,37)/t20-/m0/s1
InChIKeyRQZXNKWWPKRMPK-FQEVSTJZSA-N
XLogP4.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid (CID 170587538) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid is O=C(N[C@@H](Cc1cccc2c(-n3cccc(C(F)(F)F)c3=O)cccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid?
The InChIKey is RQZXNKWWPKRMPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H17F5N2O4/c27-18-9-3-10-19(28)22(18)23(34)32-20(25(36)37)13-14-5-1-7-16-15(14)6-2-11-21(16)33-12-4-8-17(24(33)35)26(29,30)31/h1-12,20H,13H2,(H,32,34)(H,36,37)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 516.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).