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

C27H22ClF2N5O3 — CID 165398213

IUPAC3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESC#Cc1cnc(C(C)(C)O)nc1-c1cc(-n2c(C)cc(OCc3ncc(F)cc3F)c(Cl)c2=O)c(C)cn1
InChIInChI=1S/C27H22ClF2N5O3/c1-6-16-11-33-26(27(4,5)37)34-24(16)19-9-21(14(2)10-31-19)35-15(3)7-22(23(28)25(35)36)38-13-20-18(30)8-17(29)12-32-20/h1,7-12,37H,13H2,2-5H3
InChIKeyIDJMREAHZVOKLN-UHFFFAOYSA-N
MW537.95 g/mol
LogP4.42
Rot. Bonds6

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

3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 165398213) has the molecular formula C27H22ClF2N5O3 and a molecular weight of 537.95 g/mol. Its IUPAC name is 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID165398213
Molecular FormulaC27H22ClF2N5O3
Molecular Weight537.95 g/mol
Exact Mass537.14
IUPAC Name3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESC#Cc1cnc(C(C)(C)O)nc1-c1cc(-n2c(C)cc(OCc3ncc(F)cc3F)c(Cl)c2=O)c(C)cn1
InChIInChI=1S/C27H22ClF2N5O3/c1-6-16-11-33-26(27(4,5)37)34-24(16)19-9-21(14(2)10-31-19)35-15(3)7-22(23(28)25(35)36)38-13-20-18(30)8-17(29)12-32-20/h1,7-12,37H,13H2,2-5H3
InChIKeyIDJMREAHZVOKLN-UHFFFAOYSA-N
XLogP4.42
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 165398213) is 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is C#Cc1cnc(C(C)(C)O)nc1-c1cc(-n2c(C)cc(OCc3ncc(F)cc3F)c(Cl)c2=O)c(C)cn1.
What is the InChIKey of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is IDJMREAHZVOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O3/c1-6-16-11-33-26(27(4,5)37)34-24(16)19-9-21(14(2)10-31-19)35-15(3)7-22(23(28)25(35)36)38-13-20-18(30)8-17(29)12-32-20/h1,7-12,37H,13H2,2-5H3.
What are the key properties of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 537.95 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[5-ethynyl-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 165398213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).