3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide

C45H40F4N4O4 — CID 160548977

IUPAC3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cccc(F)c3F)c2)nc1
InChIInChI=1S/C26H27F2N3O2.C19H13F2NO2/c1-17-6-7-24(29-15-17)20-12-19(22-4-3-5-23(27)25(22)28)13-21(14-20)26(32)30-18(2)16-31-8-10-33-11-9-31;1-11-5-6-17(22-10-11)13-7-12(8-14(9-13)19(23)24)15-3-2-4-16(20)18(15)21/h3-7,12-15,18H,8-11,16H2,1-2H3,(H,30,32);2-10H,1H3,(H,23,24)/t18-;/m1./s1
InChIKeyQXUPWHRLDIAMSB-GMUIIQOCSA-N
MW776.83 g/mol
LogP9.15
Rot. Bonds9

About 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide

3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide (PubChem CID 160548977) has the molecular formula C45H40F4N4O4 and a molecular weight of 776.83 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
PubChem CID160548977
Molecular FormulaC45H40F4N4O4
Molecular Weight776.83 g/mol
Exact Mass776.30
IUPAC Name3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cccc(F)c3F)c2)nc1
InChIInChI=1S/C26H27F2N3O2.C19H13F2NO2/c1-17-6-7-24(29-15-17)20-12-19(22-4-3-5-23(27)25(22)28)13-21(14-20)26(32)30-18(2)16-31-8-10-33-11-9-31;1-11-5-6-17(22-10-11)13-7-12(8-14(9-13)19(23)24)15-3-2-4-16(20)18(15)21/h3-7,12-15,18H,8-11,16H2,1-2H3,(H,30,32);2-10H,1H3,(H,23,24)/t18-;/m1./s1
InChIKeyQXUPWHRLDIAMSB-GMUIIQOCSA-N
XLogP9.15
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.83
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide with MolForge

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Related Compounds

US10377770, Example 105
CID 129271589
US10377770, Example 104
CID 129271593
US10377770, Example 106
CID 129271915
US10377770, Example 43
CID 129272029
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzamide
CID 145970182
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
Ethyl 2-(4-(5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamido) piperidin-1-yl)-2-phenylacetate
CID 66710360
(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 170587597
(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 170587786
(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170588353
(2S)-3-[5-[6-(dimethylamino)isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 170588354
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid
CID 170588783

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide?
The IUPAC name of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide (CID 160548977) is 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide?
The canonical SMILES for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cccc(F)c3F)c2)nc1.
What is the InChIKey of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide?
The InChIKey is QXUPWHRLDIAMSB-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H27F2N3O2.C19H13F2NO2/c1-17-6-7-24(29-15-17)20-12-19(22-4-3-5-23(27)25(22)28)13-21(14-20)26(32)30-18(2)16-31-8-10-33-11-9-31;1-11-5-6-17(22-10-11)13-7-12(8-14(9-13)19(23)24)15-3-2-4-16(20)18(15)21/h3-7,12-15,18H,8-11,16H2,1-2H3,(H,30,32);2-10H,1H3,(H,23,24)/t18-;/m1./s1.
What are the key properties of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide?
3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide has a molecular weight of 776.83 g/mol, XLogP of 9.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 160548977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).