1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline

C19H19F3N2 — CID 170389002

IUPAC1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
SMILESCc1cc(C2=NC(C)(C)C(C)(F)c3ccccc32)cnc1C(F)F
InChIInChI=1S/C19H19F3N2/c1-11-9-12(10-23-15(11)17(20)21)16-13-7-5-6-8-14(13)19(4,22)18(2,3)24-16/h5-10,17H,1-4H3
InChIKeyBFASLKPSDMZWKD-UHFFFAOYSA-N
MW332.37 g/mol
LogP5.14
Rot. Bonds2

About 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline

1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline (PubChem CID 170389002) has the molecular formula C19H19F3N2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
PubChem CID170389002
Molecular FormulaC19H19F3N2
Molecular Weight332.37 g/mol
Exact Mass332.15
IUPAC Name1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
SMILESCc1cc(C2=NC(C)(C)C(C)(F)c3ccccc32)cnc1C(F)F
InChIInChI=1S/C19H19F3N2/c1-11-9-12(10-23-15(11)17(20)21)16-13-7-5-6-8-14(13)19(4,22)18(2,3)24-16/h5-10,17H,1-4H3
InChIKeyBFASLKPSDMZWKD-UHFFFAOYSA-N
XLogP5.14
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4,4-difluoro-3,3-dimethylisoquinoline
CID 135240101
4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]spiro[1,3-benzoxazine-2,1'-cyclobutane]
CID 166132407
4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
CID 138687855
5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
CID 171619613
4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-7-methoxy-2,2,8-trimethyl-1,3-benzoxazine
CID 171619551
(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]
CID 178182289
4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
CID 151180973
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
CID 171522807
(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine
CID 171619585
4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
CID 90308975

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline?
The IUPAC name of 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline (CID 170389002) is 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline.
What is the SMILES notation for 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline?
The canonical SMILES for 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline is Cc1cc(C2=NC(C)(C)C(C)(F)c3ccccc32)cnc1C(F)F.
What is the InChIKey of 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline?
The InChIKey is BFASLKPSDMZWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2/c1-11-9-12(10-23-15(11)17(20)21)16-13-7-5-6-8-14(13)19(4,22)18(2,3)24-16/h5-10,17H,1-4H3.
What are the key properties of 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline?
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline has a molecular weight of 332.37 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline is sourced from PubChem (CID 170389002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).