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

C24H21ClF2N4O3S — CID 165398233

IUPAC3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one
SMILESCc1sc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C24H21ClF2N4O3S/c1-12-7-19(34-11-17-15(27)8-14(26)10-29-17)21(25)22(32)31(12)18-9-20(35-13(18)2)16-5-6-28-23(30-16)24(3,4)33/h5-10,33H,11H2,1-4H3
InChIKeyPGQVIPWLMNSOCQ-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.11
Rot. Bonds6

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

3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one (PubChem CID 165398233) has the molecular formula C24H21ClF2N4O3S and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one
PubChem CID165398233
Molecular FormulaC24H21ClF2N4O3S
Molecular Weight518.97 g/mol
Exact Mass518.10
IUPAC Name3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one
SMILESCc1sc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C24H21ClF2N4O3S/c1-12-7-19(34-11-17-15(27)8-14(26)10-29-17)21(25)22(32)31(12)18-9-20(35-13(18)2)16-5-6-28-23(30-16)24(3,4)33/h5-10,33H,11H2,1-4H3
InChIKeyPGQVIPWLMNSOCQ-UHFFFAOYSA-N
XLogP5.11
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one (CID 165398233) is 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one is Cc1sc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one?
The InChIKey is PGQVIPWLMNSOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3S/c1-12-7-19(34-11-17-15(27)8-14(26)10-29-17)21(25)22(32)31(12)18-9-20(35-13(18)2)16-5-6-28-23(30-16)24(3,4)33/h5-10,33H,11H2,1-4H3.
What are the key properties of 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one?
3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one has a molecular weight of 518.97 g/mol, XLogP of 5.11, 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-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylthiophen-3-yl]-6-methylpyridin-2-one is sourced from PubChem (CID 165398233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).