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

C32H29F5N4O5 — CID 146567270

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(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/C32H29F5N4O5/c1-16-11-17(2)40(3)30(43)26(16)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)39-29(42)27-22(33)13-19(14-23(27)34)41-9-10-46-15-25(41)32(35,36)37/h4-8,11,13-14,24-25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t24-,25+/m0/s1
InChIKeyYKMNQDUYIBOTKU-LOSJGSFVSA-N
MW644.60 g/mol
LogP4.69
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146567270) has the molecular formula C32H29F5N4O5 and a molecular weight of 644.60 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146567270
Molecular FormulaC32H29F5N4O5
Molecular Weight644.60 g/mol
Exact Mass644.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(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/C32H29F5N4O5/c1-16-11-17(2)40(3)30(43)26(16)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)39-29(42)27-22(33)13-19(14-23(27)34)41-9-10-46-15-25(41)32(35,36)37/h4-8,11,13-14,24-25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t24-,25+/m0/s1
InChIKeyYKMNQDUYIBOTKU-LOSJGSFVSA-N
XLogP4.69
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-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-(1,4,6-trimethyl-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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (CID 146567270) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4,6-trimethyl-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-(1,4,6-trimethyl-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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is Cc1cc(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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is YKMNQDUYIBOTKU-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H29F5N4O5/c1-16-11-17(2)40(3)30(43)26(16)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)39-29(42)27-22(33)13-19(14-23(27)34)41-9-10-46-15-25(41)32(35,36)37/h4-8,11,13-14,24-25H,9-10,12,15H2,1-3H3,(H,39,42)(H,44,45)/t24-,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-(1,4,6-trimethyl-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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 644.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).