(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C34H24F7N3O4 — CID 177291902

IUPAC(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H24F7N3O4/c1-43-26-11-3-2-7-22(26)29(34(39,40)41)27(31(43)46)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(47)48)42-30(45)28-23(35)13-18(14-24(28)36)44-15-33(37,38)16-44/h2-11,13-14,25H,12,15-16H2,1H3,(H,42,45)(H,47,48)/t25-/m0/s1
InChIKeyNYRNYFVFUXEJHF-VWLOTQADSA-N
MW671.57 g/mol
LogP6.54
Rot. Bonds7

About (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291902) has the molecular formula C34H24F7N3O4 and a molecular weight of 671.57 g/mol. Its IUPAC name is (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291902
Molecular FormulaC34H24F7N3O4
Molecular Weight671.57 g/mol
Exact Mass671.17
IUPAC Name(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H24F7N3O4/c1-43-26-11-3-2-7-22(26)29(34(39,40)41)27(31(43)46)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(47)48)42-30(45)28-23(35)13-18(14-24(28)36)44-15-33(37,38)16-44/h2-11,13-14,25H,12,15-16H2,1H3,(H,42,45)(H,47,48)/t25-/m0/s1
InChIKeyNYRNYFVFUXEJHF-VWLOTQADSA-N
XLogP6.54
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.57
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291902) is (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is NYRNYFVFUXEJHF-VWLOTQADSA-N. The full InChI is InChI=1S/C34H24F7N3O4/c1-43-26-11-3-2-7-22(26)29(34(39,40)41)27(31(43)46)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(47)48)42-30(45)28-23(35)13-18(14-24(28)36)44-15-33(37,38)16-44/h2-11,13-14,25H,12,15-16H2,1H3,(H,42,45)(H,47,48)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 671.57 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).