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

C32H27F8N5O4 — CID 146566768

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F
InChIInChI=1S/C32H27F8N5O4/c1-44(2)23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(47)48)43-29(46)25-20(33)13-17(14-21(25)34)45-10-11-49-15-24(45)31(35,36)37/h3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,46)(H,47,48)/t22-,24+/m0/s1
InChIKeyLWQHWKYFQOGBPR-LADGPHEKSA-N
MW697.58 g/mol
LogP5.85
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566768) has the molecular formula C32H27F8N5O4 and a molecular weight of 697.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-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-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566768
Molecular FormulaC32H27F8N5O4
Molecular Weight697.58 g/mol
Exact Mass697.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F
InChIInChI=1S/C32H27F8N5O4/c1-44(2)23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(47)48)43-29(46)25-20(33)13-17(14-21(25)34)45-10-11-49-15-24(45)31(35,36)37/h3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,46)(H,47,48)/t22-,24+/m0/s1
InChIKeyLWQHWKYFQOGBPR-LADGPHEKSA-N
XLogP5.85
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.58
LogP ≤ 55.85
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-[4-(dimethylamino)-3-(trifluoromethyl)-2-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-(dimethylamino)-3-(trifluoromethyl)-2-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-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566768) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-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-(dimethylamino)-3-(trifluoromethyl)-2-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-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is CN(C)c1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is LWQHWKYFQOGBPR-LADGPHEKSA-N. The full InChI is InChI=1S/C32H27F8N5O4/c1-44(2)23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(47)48)43-29(46)25-20(33)13-17(14-21(25)34)45-10-11-49-15-24(45)31(35,36)37/h3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,46)(H,47,48)/t22-,24+/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-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 697.58 g/mol, XLogP of 5.85, 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(dimethylamino)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).