4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one

C27H25F4N5O3 — CID 170227991

IUPAC4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C27H25F4N5O3/c1-14-8-17(28)20(33-11-14)13-39-22-9-16(3)36(24(37)23(22)27(29,30)31)21-10-19(34-12-15(21)2)18-6-7-32-25(35-18)26(4,5)38/h6-12,38H,13H2,1-5H3
InChIKeyAAHFGTPEFHLWQT-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.97
Rot. Bonds6

About 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one

4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one (PubChem CID 170227991) has the molecular formula C27H25F4N5O3 and a molecular weight of 543.52 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
PubChem CID170227991
Molecular FormulaC27H25F4N5O3
Molecular Weight543.52 g/mol
Exact Mass543.19
IUPAC Name4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C27H25F4N5O3/c1-14-8-17(28)20(33-11-14)13-39-22-9-16(3)36(24(37)23(22)27(29,30)31)21-10-19(34-12-15(21)2)18-6-7-32-25(35-18)26(4,5)38/h6-12,38H,13H2,1-5H3
InChIKeyAAHFGTPEFHLWQT-UHFFFAOYSA-N
XLogP4.97
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one (CID 170227991) is 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one is Cc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is AAHFGTPEFHLWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O3/c1-14-8-17(28)20(33-11-14)13-39-22-9-16(3)36(24(37)23(22)27(29,30)31)21-10-19(34-12-15(21)2)18-6-7-32-25(35-18)26(4,5)38/h6-12,38H,13H2,1-5H3.
What are the key properties of 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one?
4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 543.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 170227991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).