3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C25H21Cl2F2N5O3 — CID 165398462

IUPAC3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)O)ncc2Cl)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C25H21Cl2F2N5O3/c1-12-8-30-17(22-15(26)10-32-24(33-22)25(3,4)36)7-19(12)34-13(2)5-20(21(27)23(34)35)37-11-18-16(29)6-14(28)9-31-18/h5-10,36H,11H2,1-4H3
InChIKeyDFIBSWCIRFAPPL-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.09
Rot. Bonds6

About 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 165398462) has the molecular formula C25H21Cl2F2N5O3 and a molecular weight of 548.38 g/mol. Its IUPAC name is 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID165398462
Molecular FormulaC25H21Cl2F2N5O3
Molecular Weight548.38 g/mol
Exact Mass547.10
IUPAC Name3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)O)ncc2Cl)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C25H21Cl2F2N5O3/c1-12-8-30-17(22-15(26)10-32-24(33-22)25(3,4)36)7-19(12)34-13(2)5-20(21(27)23(34)35)37-11-18-16(29)6-14(28)9-31-18/h5-10,36H,11H2,1-4H3
InChIKeyDFIBSWCIRFAPPL-UHFFFAOYSA-N
XLogP5.09
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 165398462) is 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2nc(C(C)(C)O)ncc2Cl)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is DFIBSWCIRFAPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N5O3/c1-12-8-30-17(22-15(26)10-32-24(33-22)25(3,4)36)7-19(12)34-13(2)5-20(21(27)23(34)35)37-11-18-16(29)6-14(28)9-31-18/h5-10,36H,11H2,1-4H3.
What are the key properties of 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 548.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[5-chloro-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 165398462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).