3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C31H31F3N4O5 — CID 130406957

IUPAC3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1
InChIInChI=1S/C31H31F3N4O5/c1-38(2)12-11-31(39,20-15-25(41-4)37-26(16-20)43-30(33)34)27(21-7-6-8-24(40-3)28(21)32)22-14-19-13-18(17-35)9-10-23(19)36-29(22)42-5/h6-10,13-16,27,30,39H,11-12H2,1-5H3
InChIKeyIKLRGVKRRJLVGZ-UHFFFAOYSA-N
MW596.61 g/mol
LogP5.24
Rot. Bonds12

About 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 130406957) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID130406957
Molecular FormulaC31H31F3N4O5
Molecular Weight596.61 g/mol
Exact Mass596.22
IUPAC Name3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1
InChIInChI=1S/C31H31F3N4O5/c1-38(2)12-11-31(39,20-15-25(41-4)37-26(16-20)43-30(33)34)27(21-7-6-8-24(40-3)28(21)32)22-14-19-13-18(17-35)9-10-23(19)36-29(22)42-5/h6-10,13-16,27,30,39H,11-12H2,1-5H3
InChIKeyIKLRGVKRRJLVGZ-UHFFFAOYSA-N
XLogP5.24
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
CID 155565384
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759
3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
CID 130427475
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 130406914
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
CID 130406950
1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 130427338
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
CID 130406888
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
CID 155552468
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1,2-diphenylbutan-2-ol;ethane
CID 144997558

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 130406957) is 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1.
What is the InChIKey of 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is IKLRGVKRRJLVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c1-38(2)12-11-31(39,20-15-25(41-4)37-26(16-20)43-30(33)34)27(21-7-6-8-24(40-3)28(21)32)22-14-19-13-18(17-35)9-10-23(19)36-29(22)42-5/h6-10,13-16,27,30,39H,11-12H2,1-5H3.
What are the key properties of 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 596.61 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 130406957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).