2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide

C32H27F3N6O2S — CID 58236838

IUPAC2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCNCC4)c(F)c3)n2)s1
InChIInChI=1S/C32H27F3N6O2S/c1-18-38-29(19-4-2-5-20(16-19)39-31(42)28-23(33)6-3-7-24(28)34)30(44-18)26-12-15-37-32(41-26)40-21-8-9-27(25(35)17-21)43-22-10-13-36-14-11-22/h2-9,12,15-17,22,36H,10-11,13-14H2,1H3,(H,39,42)(H,37,40,41)
InChIKeyZCKNSQUGKMTQBJ-UHFFFAOYSA-N
MW616.67 g/mol
LogP7.12
Rot. Bonds8

About 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236838) has the molecular formula C32H27F3N6O2S and a molecular weight of 616.67 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236838
Molecular FormulaC32H27F3N6O2S
Molecular Weight616.67 g/mol
Exact Mass616.19
IUPAC Name2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCNCC4)c(F)c3)n2)s1
InChIInChI=1S/C32H27F3N6O2S/c1-18-38-29(19-4-2-5-20(16-19)39-31(42)28-23(33)6-3-7-24(28)34)30(44-18)26-12-15-37-32(41-26)40-21-8-9-27(25(35)17-21)43-22-10-13-36-14-11-22/h2-9,12,15-17,22,36H,10-11,13-14H2,1H3,(H,39,42)(H,37,40,41)
InChIKeyZCKNSQUGKMTQBJ-UHFFFAOYSA-N
XLogP7.12
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236838) is 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCNCC4)c(F)c3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is ZCKNSQUGKMTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O2S/c1-18-38-29(19-4-2-5-20(16-19)39-31(42)28-23(33)6-3-7-24(28)34)30(44-18)26-12-15-37-32(41-26)40-21-8-9-27(25(35)17-21)43-22-10-13-36-14-11-22/h2-9,12,15-17,22,36H,10-11,13-14H2,1H3,(H,39,42)(H,37,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 616.67 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).