(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid

C31H28F6N4O5 — CID 146566884

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2cc(F)c(-c3c(OC)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C31H28F6N4O5/c1-5-23(31(35,36)37)39-16-12-19(33)24(20(34)13-16)28(42)40-21(30(44)45)11-15-10-18(32)25(27-17(15)7-6-8-38-27)26-22(46-4)9-14(2)41(3)29(26)43/h6-10,12-13,21,23,39H,5,11H2,1-4H3,(H,40,42)(H,44,45)/t21-,23+/m0/s1
InChIKeyINAFCUOODKUFNV-JTHBVZDNSA-N
MW650.58 g/mol
LogP5.51
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146566884) has the molecular formula C31H28F6N4O5 and a molecular weight of 650.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146566884
Molecular FormulaC31H28F6N4O5
Molecular Weight650.58 g/mol
Exact Mass650.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2cc(F)c(-c3c(OC)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C31H28F6N4O5/c1-5-23(31(35,36)37)39-16-12-19(33)24(20(34)13-16)28(42)40-21(30(44)45)11-15-10-18(32)25(27-17(15)7-6-8-38-27)26-22(46-4)9-14(2)41(3)29(26)43/h6-10,12-13,21,23,39H,5,11H2,1-4H3,(H,40,42)(H,44,45)/t21-,23+/m0/s1
InChIKeyINAFCUOODKUFNV-JTHBVZDNSA-N
XLogP5.51
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (CID 146566884) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2cc(F)c(-c3c(OC)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is INAFCUOODKUFNV-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H28F6N4O5/c1-5-23(31(35,36)37)39-16-12-19(33)24(20(34)13-16)28(42)40-21(30(44)45)11-15-10-18(32)25(27-17(15)7-6-8-38-27)26-22(46-4)9-14(2)41(3)29(26)43/h6-10,12-13,21,23,39H,5,11H2,1-4H3,(H,40,42)(H,44,45)/t21-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 650.58 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-fluoro-8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).