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

C31H28F5N5O4 — CID 146566773

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1cccnc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C31H28F5N5O4/c1-40(2)24-6-4-10-38-28(24)20-8-7-17(19-5-3-9-37-27(19)20)13-23(30(43)44)39-29(42)26-21(32)14-18(15-22(26)33)41-11-12-45-16-25(41)31(34,35)36/h3-10,14-15,23,25H,11-13,16H2,1-2H3,(H,39,42)(H,43,44)/t23-,25+/m0/s1
InChIKeyNSTOIEOCHKSTDJ-UKILVPOCSA-N
MW629.59 g/mol
LogP4.83
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566773) has the molecular formula C31H28F5N5O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566773
Molecular FormulaC31H28F5N5O4
Molecular Weight629.59 g/mol
Exact Mass629.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1cccnc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C31H28F5N5O4/c1-40(2)24-6-4-10-38-28(24)20-8-7-17(19-5-3-9-37-27(19)20)13-23(30(43)44)39-29(42)26-21(32)14-18(15-22(26)33)41-11-12-45-16-25(41)31(34,35)36/h3-10,14-15,23,25H,11-13,16H2,1-2H3,(H,39,42)(H,43,44)/t23-,25+/m0/s1
InChIKeyNSTOIEOCHKSTDJ-UKILVPOCSA-N
XLogP4.83
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.59
LogP ≤ 54.83
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-[3-(dimethylamino)-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-[3-(dimethylamino)-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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566773) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-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-[3-(dimethylamino)-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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid is CN(C)c1cccnc1-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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is NSTOIEOCHKSTDJ-UKILVPOCSA-N. The full InChI is InChI=1S/C31H28F5N5O4/c1-40(2)24-6-4-10-38-28(24)20-8-7-17(19-5-3-9-37-27(19)20)13-23(30(43)44)39-29(42)26-21(32)14-18(15-22(26)33)41-11-12-45-16-25(41)31(34,35)36/h3-10,14-15,23,25H,11-13,16H2,1-2H3,(H,39,42)(H,43,44)/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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 629.59 g/mol, XLogP of 4.83, 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-[3-(dimethylamino)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).