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

C30H26F5N5O5 — CID 146566796

IUPAC2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)nc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C30H26F5N5O5/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyBUEVBZNQEOTTGK-UHFFFAOYSA-N
MW631.56 g/mol
LogP4.48
Rot. Bonds8

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

2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146566796) has the molecular formula C30H26F5N5O5 and a molecular weight of 631.56 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146566796
Molecular FormulaC30H26F5N5O5
Molecular Weight631.56 g/mol
Exact Mass631.19
IUPAC Name2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)nc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C30H26F5N5O5/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyBUEVBZNQEOTTGK-UHFFFAOYSA-N
XLogP4.48
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146566796) is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is COc1cc(C)nc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.
What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is BUEVBZNQEOTTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O5/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43).
What are the key properties of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 631.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).