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

C33H29F7N4O5 — CID 146567080

IUPAC(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H29F7N4O5/c1-16-11-19(44-9-10-49-15-25(44)33(38,39)40)14-23(34)26(16)29(45)42-24(31(47)48)13-18-6-7-21(28-20(18)5-4-8-41-28)27-22(32(35,36)37)12-17(2)43(3)30(27)46/h4-8,11-12,14,24-25H,9-10,13,15H2,1-3H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1
InChIKeyMOTNNMTZNLVXFN-LOSJGSFVSA-N
MW694.60 g/mol
LogP5.57
Rot. Bonds7

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

(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146567080) has the molecular formula C33H29F7N4O5 and a molecular weight of 694.60 g/mol. Its IUPAC name is (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146567080
Molecular FormulaC33H29F7N4O5
Molecular Weight694.60 g/mol
Exact Mass694.20
IUPAC Name(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H29F7N4O5/c1-16-11-19(44-9-10-49-15-25(44)33(38,39)40)14-23(34)26(16)29(45)42-24(31(47)48)13-18-6-7-21(28-20(18)5-4-8-41-28)27-22(32(35,36)37)12-17(2)43(3)30(27)46/h4-8,11-12,14,24-25H,9-10,13,15H2,1-3H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1
InChIKeyMOTNNMTZNLVXFN-LOSJGSFVSA-N
XLogP5.57
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(2,6-dimethylphenyl)carbonyl]-4-[[(4-quinolinyl)carbonyl]amino]-L-phenylalanine
CID 44291330
US10377770, Example 66
CID 129248869
US10377770, Example 73
CID 129248878
US10377770, Example 100
CID 129271586
US10377770, Example 92
CID 129271590
US10377770, Example 29
CID 129271611
US10377770, Example 69
CID 129271636
US10377770, Example 422
CID 129271688
US10377770, Example 483
CID 129271697
US10377770, Example 485
CID 129271698
US10377770, Example 420
CID 129271700
US10377770, Example 419
CID 129271701

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146567080) is (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is MOTNNMTZNLVXFN-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H29F7N4O5/c1-16-11-19(44-9-10-49-15-25(44)33(38,39)40)14-23(34)26(16)29(45)42-24(31(47)48)13-18-6-7-21(28-20(18)5-4-8-41-28)27-22(32(35,36)37)12-17(2)43(3)30(27)46/h4-8,11-12,14,24-25H,9-10,13,15H2,1-3H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1.
What are the key properties of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 694.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).