2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one

C34H37F4N5O3 — CID 160755387

IUPAC2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(C)ccn1.CCC(F)(F)c1cc(C(=O)O)ccn1.CCC(F)(F)c1cc(C)ccn1.Cc1ccnc(C#N)c1
InChIInChI=1S/C9H9F2NO2.C9H11F2N.C9H11NO.C7H6N2/c1-2-9(10,11)7-5-6(8(13)14)3-4-12-7;1-3-9(10,11)8-6-7(2)4-5-12-8;1-3-9(11)8-6-7(2)4-5-10-8;1-6-2-3-9-7(4-6)5-8/h3-5H,2H2,1H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3
InChIKeyRXIYRRZMMYJQPC-UHFFFAOYSA-N
MW639.69 g/mol
LogP8.42
Rot. Bonds7

About 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one

2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one (PubChem CID 160755387) has the molecular formula C34H37F4N5O3 and a molecular weight of 639.69 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one
PubChem CID160755387
Molecular FormulaC34H37F4N5O3
Molecular Weight639.69 g/mol
Exact Mass639.28
IUPAC Name2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(C)ccn1.CCC(F)(F)c1cc(C(=O)O)ccn1.CCC(F)(F)c1cc(C)ccn1.Cc1ccnc(C#N)c1
InChIInChI=1S/C9H9F2NO2.C9H11F2N.C9H11NO.C7H6N2/c1-2-9(10,11)7-5-6(8(13)14)3-4-12-7;1-3-9(10,11)8-6-7(2)4-5-12-8;1-3-9(11)8-6-7(2)4-5-10-8;1-6-2-3-9-7(4-6)5-8/h3-5H,2H2,1H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3
InChIKeyRXIYRRZMMYJQPC-UHFFFAOYSA-N
XLogP8.42
TPSA129.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one with MolForge

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Related Compounds

Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
5-Acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid
CID 157172583
2-[3,5-Bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid
CID 159917707
[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone
CID 161481709
2-(1,1-Difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one
CID 161570207
2-(2,4-Difluorophenyl)pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;pyridine-2-carboxylic acid
CID 161953401
2-Bromo-4-methylpyridine;2-(4-methyl-2-pyridinyl)propan-2-ol;4-methyl-2-(trifluoromethyl)pyridine;2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 161983484
copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)
CID 167430171
3-(2,2-Dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171931119
Iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
CID 174145536
2-Pyridin-3-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 176147550
3,5-Dicyano-4-(4-carboxyphenyl)-2,2',6',4''-terpyridine
CID 129828000

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one?
The IUPAC name of 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one (CID 160755387) is 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one is CCC(=O)c1cc(C)ccn1.CCC(F)(F)c1cc(C(=O)O)ccn1.CCC(F)(F)c1cc(C)ccn1.Cc1ccnc(C#N)c1.
What is the InChIKey of 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one?
The InChIKey is RXIYRRZMMYJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2.C9H11F2N.C9H11NO.C7H6N2/c1-2-9(10,11)7-5-6(8(13)14)3-4-12-7;1-3-9(10,11)8-6-7(2)4-5-12-8;1-3-9(11)8-6-7(2)4-5-10-8;1-6-2-3-9-7(4-6)5-8/h3-5H,2H2,1H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3.
What are the key properties of 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one?
2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one has a molecular weight of 639.69 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 160755387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).