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

C30H26F5N5O4 — CID 146567071

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C30H26F5N5O4/c1-15-13-37-27(38-16(15)2)20-6-5-17(19-4-3-7-36-26(19)20)10-23(29(42)43)39-28(41)25-21(31)11-18(12-22(25)32)40-8-9-44-14-24(40)30(33,34)35/h3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,39,41)(H,42,43)/t23-,24+/m0/s1
InChIKeyUNQSUGSMZOJQHH-BJKOFHAPSA-N
MW615.56 g/mol
LogP4.78
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567071) has the molecular formula C30H26F5N5O4 and a molecular weight of 615.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)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-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146567071
Molecular FormulaC30H26F5N5O4
Molecular Weight615.56 g/mol
Exact Mass615.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C30H26F5N5O4/c1-15-13-37-27(38-16(15)2)20-6-5-17(19-4-3-7-36-26(19)20)10-23(29(42)43)39-28(41)25-21(31)11-18(12-22(25)32)40-8-9-44-14-24(40)30(33,34)35/h3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,39,41)(H,42,43)/t23-,24+/m0/s1
InChIKeyUNQSUGSMZOJQHH-BJKOFHAPSA-N
XLogP4.78
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.56
LogP ≤ 54.78
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-(4,5-dimethylpyrimidin-2-yl)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-(4,5-dimethylpyrimidin-2-yl)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-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146567071) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)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-(4,5-dimethylpyrimidin-2-yl)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-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is Cc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is UNQSUGSMZOJQHH-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H26F5N5O4/c1-15-13-37-27(38-16(15)2)20-6-5-17(19-4-3-7-36-26(19)20)10-23(29(42)43)39-28(41)25-21(31)11-18(12-22(25)32)40-8-9-44-14-24(40)30(33,34)35/h3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,39,41)(H,42,43)/t23-,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-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 615.56 g/mol, XLogP of 4.78, 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-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).