N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C28H26F5N3O3 — CID 166656662

IUPACN-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C1N(CCOC)c2cc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)c(F)cc2C[C@@]1(F)CO
InChIInChI=1S/C28H26F5N3O3/c1-16-4-5-21(35-26(38)19-8-20(14-34-13-19)28(31,32)33)10-22(16)23-11-25-18(9-24(23)29)12-27(30,15-37)17(2)36(25)6-7-39-3/h4-5,8-11,13-14,37H,2,6-7,12,15H2,1,3H3,(H,35,38)/t27-/m1/s1
InChIKeyBFAUYPIQLXLKJV-HHHXNRCGSA-N
MW547.52 g/mol
LogP5.69
Rot. Bonds7

About N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 166656662) has the molecular formula C28H26F5N3O3 and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID166656662
Molecular FormulaC28H26F5N3O3
Molecular Weight547.52 g/mol
Exact Mass547.19
IUPAC NameN-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C1N(CCOC)c2cc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)c(F)cc2C[C@@]1(F)CO
InChIInChI=1S/C28H26F5N3O3/c1-16-4-5-21(35-26(38)19-8-20(14-34-13-19)28(31,32)33)10-22(16)23-11-25-18(9-24(23)29)12-27(30,15-37)17(2)36(25)6-7-39-3/h4-5,8-11,13-14,37H,2,6-7,12,15H2,1,3H3,(H,35,38)/t27-/m1/s1
InChIKeyBFAUYPIQLXLKJV-HHHXNRCGSA-N
XLogP5.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4aR,5R)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272298
N-[3-[(4aR,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272258
N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129272361
3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103680
N-[3-(6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129248836
N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129271853
N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 139393819
2-(1,1-difluoroethyl)-N-[3-[5-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide;ethane-1,2-diol
CID 145332960
N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2R)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 118887152
5-(3-methoxypropylamino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109228264
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-(2-fluoropropan-2-yl)pyridine-3-carboxamide
CID 176572429
5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269524

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 166656662) is N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is C=C1N(CCOC)c2cc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)c(F)cc2C[C@@]1(F)CO.
What is the InChIKey of N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BFAUYPIQLXLKJV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26F5N3O3/c1-16-4-5-21(35-26(38)19-8-20(14-34-13-19)28(31,32)33)10-22(16)23-11-25-18(9-24(23)29)12-27(30,15-37)17(2)36(25)6-7-39-3/h4-5,8-11,13-14,37H,2,6-7,12,15H2,1,3H3,(H,35,38)/t27-/m1/s1.
What are the key properties of N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3,6-difluoro-3-(hydroxymethyl)-1-(2-methoxyethyl)-2-methylidene-4H-quinolin-7-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 166656662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).