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

C32H29F5N4O6 — CID 146567269

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C32H29F5N4O6/c1-16-11-24(46-3)26(30(43)40(16)2)20-7-6-17(19-5-4-8-38-28(19)20)12-23(31(44)45)39-29(42)27-21(33)13-18(14-22(27)34)41-9-10-47-15-25(41)32(35,36)37/h4-8,11,13-14,23,25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t23-,25+/m0/s1
InChIKeyRNYDCURKJJYOSV-UKILVPOCSA-N
MW660.60 g/mol
LogP4.39
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146567269) has the molecular formula C32H29F5N4O6 and a molecular weight of 660.60 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146567269
Molecular FormulaC32H29F5N4O6
Molecular Weight660.60 g/mol
Exact Mass660.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C32H29F5N4O6/c1-16-11-24(46-3)26(30(43)40(16)2)20-7-6-17(19-5-4-8-38-28(19)20)12-23(31(44)45)39-29(42)27-21(33)13-18(14-22(27)34)41-9-10-47-15-25(41)32(35,36)37/h4-8,11,13-14,23,25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t23-,25+/m0/s1
InChIKeyRNYDCURKJJYOSV-UKILVPOCSA-N
XLogP4.39
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (CID 146567269) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is COc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is RNYDCURKJJYOSV-UKILVPOCSA-N. The full InChI is InChI=1S/C32H29F5N4O6/c1-16-11-24(46-3)26(30(43)40(16)2)20-7-6-17(19-5-4-8-38-28(19)20)12-23(31(44)45)39-29(42)27-21(33)13-18(14-22(27)34)41-9-10-47-15-25(41)32(35,36)37/h4-8,11,13-14,23,25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 660.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).