4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one

C23H24F3N5O3 — CID 165407608

IUPAC4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(C2CCN(C(=O)CO)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21
InChIInChI=1S/C23H24F3N5O3/c1-30-22-17(9-16(23(30)34)13-5-7-31(8-6-13)18(33)11-32)21(28-12-29-22)27-10-14-3-2-4-15(19(14)24)20(25)26/h2-4,9,12-13,20,32H,5-8,10-11H2,1H3,(H,27,28,29)
InChIKeyXACPIDXFOCHTJK-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.72
Rot. Bonds6

About 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 165407608) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID165407608
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(C2CCN(C(=O)CO)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21
InChIInChI=1S/C23H24F3N5O3/c1-30-22-17(9-16(23(30)34)13-5-7-31(8-6-13)18(33)11-32)21(28-12-29-22)27-10-14-3-2-4-15(19(14)24)20(25)26/h2-4,9,12-13,20,32H,5-8,10-11H2,1H3,(H,27,28,29)
InChIKeyXACPIDXFOCHTJK-UHFFFAOYSA-N
XLogP2.72
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 165407608) is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(C2CCN(C(=O)CO)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21.
What is the InChIKey of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XACPIDXFOCHTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-30-22-17(9-16(23(30)34)13-5-7-31(8-6-13)18(33)11-32)21(28-12-29-22)27-10-14-3-2-4-15(19(14)24)20(25)26/h2-4,9,12-13,20,32H,5-8,10-11H2,1H3,(H,27,28,29).
What are the key properties of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 475.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 165407608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).