[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C22H24F3N7O — CID 46951458

IUPAC[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCN(C)c1cc(C2CCN(C(=O)c3cc(C(F)(F)F)nn3C)CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C22H24F3N7O/c1-30(2)19-12-16(27-20(28-19)15-4-8-26-9-5-15)14-6-10-32(11-7-14)21(33)17-13-18(22(23,24)25)29-31(17)3/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyYKEWRKODUBFBQZ-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.38
Rot. Bonds4

About [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 46951458) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID46951458
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCN(C)c1cc(C2CCN(C(=O)c3cc(C(F)(F)F)nn3C)CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C22H24F3N7O/c1-30(2)19-12-16(27-20(28-19)15-4-8-26-9-5-15)14-6-10-32(11-7-14)21(33)17-13-18(22(23,24)25)29-31(17)3/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyYKEWRKODUBFBQZ-UHFFFAOYSA-N
XLogP3.38
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 46951458) is [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is CN(C)c1cc(C2CCN(C(=O)c3cc(C(F)(F)F)nn3C)CC2)nc(-c2ccncc2)n1.
What is the InChIKey of [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is YKEWRKODUBFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-30(2)19-12-16(27-20(28-19)15-4-8-26-9-5-15)14-6-10-32(11-7-14)21(33)17-13-18(22(23,24)25)29-31(17)3/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3.
What are the key properties of [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(dimethylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 46951458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).