(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C36H31F4N3O4 — CID 177291903

IUPAC(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]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)cccc4CN4CCCC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H31F4N3O4/c1-42-29-16-3-2-11-26(29)32(36(38,39)40)31(34(42)45)25-14-8-12-23-21(9-6-13-24(23)25)19-28(35(46)47)41-33(44)30-22(10-7-15-27(30)37)20-43-17-4-5-18-43/h2-3,6-16,28H,4-5,17-20H2,1H3,(H,41,44)(H,46,47)/t28-/m0/s1
InChIKeyKHJZXWCOHVGRPO-NDEPHWFRSA-N
MW645.65 g/mol
LogP6.54
Rot. Bonds8

About (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291903) has the molecular formula C36H31F4N3O4 and a molecular weight of 645.65 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291903
Molecular FormulaC36H31F4N3O4
Molecular Weight645.65 g/mol
Exact Mass645.23
IUPAC Name(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]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)cccc4CN4CCCC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H31F4N3O4/c1-42-29-16-3-2-11-26(29)32(36(38,39)40)31(34(42)45)25-14-8-12-23-21(9-6-13-24(23)25)19-28(35(46)47)41-33(44)30-22(10-7-15-27(30)37)20-43-17-4-5-18-43/h2-3,6-16,28H,4-5,17-20H2,1H3,(H,41,44)(H,46,47)/t28-/m0/s1
InChIKeyKHJZXWCOHVGRPO-NDEPHWFRSA-N
XLogP6.54
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]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-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291903) is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]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-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]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)cccc4CN4CCCC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is KHJZXWCOHVGRPO-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H31F4N3O4/c1-42-29-16-3-2-11-26(29)32(36(38,39)40)31(34(42)45)25-14-8-12-23-21(9-6-13-24(23)25)19-28(35(46)47)41-33(44)30-22(10-7-15-27(30)37)20-43-17-4-5-18-43/h2-3,6-16,28H,4-5,17-20H2,1H3,(H,41,44)(H,46,47)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 645.65 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).