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

C36H30F5N3O4 — CID 177291871

IUPAC(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN1CCC(c2cc(F)c(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)c(F)c2)C1
InChIInChI=1S/C36H30F5N3O4/c1-43-14-13-20(18-43)21-15-26(37)31(27(38)16-21)33(45)42-28(35(47)48)17-19-7-5-10-23-22(19)9-6-11-24(23)30-32(36(39,40)41)25-8-3-4-12-29(25)44(2)34(30)46/h3-12,15-16,20,28H,13-14,17-18H2,1-2H3,(H,42,45)(H,47,48)/t20?,28-/m0/s1
InChIKeyLMYAYQTUTDLARL-GPIXMLASSA-N
MW663.64 g/mol
LogP6.50
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291871) has the molecular formula C36H30F5N3O4 and a molecular weight of 663.64 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291871
Molecular FormulaC36H30F5N3O4
Molecular Weight663.64 g/mol
Exact Mass663.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN1CCC(c2cc(F)c(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)c(F)c2)C1
InChIInChI=1S/C36H30F5N3O4/c1-43-14-13-20(18-43)21-15-26(37)31(27(38)16-21)33(45)42-28(35(47)48)17-19-7-5-10-23-22(19)9-6-11-24(23)30-32(36(39,40)41)25-8-3-4-12-29(25)44(2)34(30)46/h3-12,15-16,20,28H,13-14,17-18H2,1-2H3,(H,42,45)(H,47,48)/t20?,28-/m0/s1
InChIKeyLMYAYQTUTDLARL-GPIXMLASSA-N
XLogP6.50
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)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-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291871) is (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)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-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is CN1CCC(c2cc(F)c(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)c(F)c2)C1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is LMYAYQTUTDLARL-GPIXMLASSA-N. The full InChI is InChI=1S/C36H30F5N3O4/c1-43-14-13-20(18-43)21-15-26(37)31(27(38)16-21)33(45)42-28(35(47)48)17-19-7-5-10-23-22(19)9-6-11-24(23)30-32(36(39,40)41)25-8-3-4-12-29(25)44(2)34(30)46/h3-12,15-16,20,28H,13-14,17-18H2,1-2H3,(H,42,45)(H,47,48)/t20?,28-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 663.64 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).