6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile

C23H21F2N7O — CID 71730096

IUPAC6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C#N)cn2)n1
InChIInChI=1S/C23H21F2N7O/c1-15-3-5-18(21-27-8-2-9-28-21)20(31-15)22(33)32-10-7-23(24,25)11-17(32)14-30-19-6-4-16(12-26)13-29-19/h2-6,8-9,13,17H,7,10-11,14H2,1H3,(H,29,30)
InChIKeyIHHDGYKXSUSGJT-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.47
Rot. Bonds5

About 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile

6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 71730096) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile
PubChem CID71730096
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C#N)cn2)n1
InChIInChI=1S/C23H21F2N7O/c1-15-3-5-18(21-27-8-2-9-28-21)20(31-15)22(33)32-10-7-23(24,25)11-17(32)14-30-19-6-4-16(12-26)13-29-19/h2-6,8-9,13,17H,7,10-11,14H2,1H3,(H,29,30)
InChIKeyIHHDGYKXSUSGJT-UHFFFAOYSA-N
XLogP3.47
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile (CID 71730096) is 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C#N)cn2)n1.
What is the InChIKey of 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is IHHDGYKXSUSGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-15-3-5-18(21-27-8-2-9-28-21)20(31-15)22(33)32-10-7-23(24,25)11-17(32)14-30-19-6-4-16(12-26)13-29-19/h2-6,8-9,13,17H,7,10-11,14H2,1H3,(H,29,30).
What are the key properties of 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile?
6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 449.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,4-difluoro-1-(6-methyl-3-pyrimidin-2-ylpyridine-2-carbonyl)piperidin-2-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 71730096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).