2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform

C30H27F5N4O4 — CID 177029874

IUPAC2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform
SMILESFC(F)F.O=C(NC(Cc1cccc(Cc2nccc3ncccc23)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C29H26F2N4O4.CHF3/c30-22-16-20(35-9-11-39-12-10-35)17-23(31)27(22)28(36)34-26(29(37)38)15-19-4-1-3-18(13-19)14-25-21-5-2-7-32-24(21)6-8-33-25;2-1(3)4/h1-8,13,16-17,26H,9-12,14-15H2,(H,34,36)(H,37,38);1H
InChIKeyBQMAYUMDJCLWKN-UHFFFAOYSA-N
MW602.56 g/mol
LogP4.94
Rot. Bonds8

About 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform

2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform (PubChem CID 177029874) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform
PubChem CID177029874
Molecular FormulaC30H27F5N4O4
Molecular Weight602.56 g/mol
Exact Mass602.20
IUPAC Name2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform
SMILESFC(F)F.O=C(NC(Cc1cccc(Cc2nccc3ncccc23)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C29H26F2N4O4.CHF3/c30-22-16-20(35-9-11-39-12-10-35)17-23(31)27(22)28(36)34-26(29(37)38)15-19-4-1-3-18(13-19)14-25-21-5-2-7-32-24(21)6-8-33-25;2-1(3)4/h1-8,13,16-17,26H,9-12,14-15H2,(H,34,36)(H,37,38);1H
InChIKeyBQMAYUMDJCLWKN-UHFFFAOYSA-N
XLogP4.94
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform
CID 177029800
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform
CID 177030030
3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 177030793
2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 21356519
(2R)-2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 54018599
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 163690761
2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
CID 177030630
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146614693
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584808
3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584760
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform?
The IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform (CID 177029874) is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform.
What is the SMILES notation for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform?
The canonical SMILES for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform is FC(F)F.O=C(NC(Cc1cccc(Cc2nccc3ncccc23)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F.
What is the InChIKey of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform?
The InChIKey is BQMAYUMDJCLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4.CHF3/c30-22-16-20(35-9-11-39-12-10-35)17-23(31)27(22)28(36)34-26(29(37)38)15-19-4-1-3-18(13-19)14-25-21-5-2-7-32-24(21)6-8-33-25;2-1(3)4/h1-8,13,16-17,26H,9-12,14-15H2,(H,34,36)(H,37,38);1H.
What are the key properties of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform?
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform has a molecular weight of 602.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform is sourced from PubChem (CID 177029874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).