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

C33H28F8N4O5 — CID 146566851

IUPAC(2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4CC(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H28F8N4O5/c1-16-10-22(33(39,40)41)26(30(47)44(16)2)21-6-5-17(20-4-3-7-42-28(20)21)11-25(31(48)49)43-29(46)27-23(34)12-18(13-24(27)35)45-8-9-50-15-19(45)14-32(36,37)38/h3-7,10,12-13,19,25H,8-9,11,14-15H2,1-2H3,(H,43,46)(H,48,49)/t19-,25-/m0/s1
InChIKeyXNZRLVOJQISPFQ-DFBJGRDBSA-N
MW712.59 g/mol
LogP5.79
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566851) has the molecular formula C33H28F8N4O5 and a molecular weight of 712.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566851
Molecular FormulaC33H28F8N4O5
Molecular Weight712.59 g/mol
Exact Mass712.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4CC(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H28F8N4O5/c1-16-10-22(33(39,40)41)26(30(47)44(16)2)21-6-5-17(20-4-3-7-42-28(20)21)11-25(31(48)49)43-29(46)27-23(34)12-18(13-24(27)35)45-8-9-50-15-19(45)14-32(36,37)38/h3-7,10,12-13,19,25H,8-9,11,14-15H2,1-2H3,(H,43,46)(H,48,49)/t19-,25-/m0/s1
InChIKeyXNZRLVOJQISPFQ-DFBJGRDBSA-N
XLogP5.79
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.59
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-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-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566851) is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4CC(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is XNZRLVOJQISPFQ-DFBJGRDBSA-N. The full InChI is InChI=1S/C33H28F8N4O5/c1-16-10-22(33(39,40)41)26(30(47)44(16)2)21-6-5-17(20-4-3-7-42-28(20)21)11-25(31(48)49)43-29(46)27-23(34)12-18(13-24(27)35)45-8-9-50-15-19(45)14-32(36,37)38/h3-7,10,12-13,19,25H,8-9,11,14-15H2,1-2H3,(H,43,46)(H,48,49)/t19-,25-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 712.59 g/mol, XLogP of 5.79, 8 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-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).