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

C35H33F3N6O2S — CID 58236718

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(C)C)CC4)c(F)c3)n2)s1
InChIInChI=1S/C35H33F3N6O2S/c1-20(2)44-16-13-25(14-17-44)46-30-11-10-24(19-28(30)38)42-35-39-15-12-29(43-35)33-32(40-21(3)47-33)22-6-4-7-23(18-22)41-34(45)31-26(36)8-5-9-27(31)37/h4-12,15,18-20,25H,13-14,16-17H2,1-3H3,(H,41,45)(H,39,42,43)
InChIKeyAKXOQFHOTDBMQL-UHFFFAOYSA-N
MW658.75 g/mol
LogP8.24
Rot. Bonds9

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

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236718) has the molecular formula C35H33F3N6O2S and a molecular weight of 658.75 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]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-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236718
Molecular FormulaC35H33F3N6O2S
Molecular Weight658.75 g/mol
Exact Mass658.23
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(C)C)CC4)c(F)c3)n2)s1
InChIInChI=1S/C35H33F3N6O2S/c1-20(2)44-16-13-25(14-17-44)46-30-11-10-24(19-28(30)38)42-35-39-15-12-29(43-35)33-32(40-21(3)47-33)22-6-4-7-23(18-22)41-34(45)31-26(36)8-5-9-27(31)37/h4-12,15,18-20,25H,13-14,16-17H2,1-3H3,(H,41,45)(H,39,42,43)
InChIKeyAKXOQFHOTDBMQL-UHFFFAOYSA-N
XLogP8.24
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]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-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236718) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]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-(1-propan-2-ylpiperidin-4-yl)oxyanilino]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-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(C)C)CC4)c(F)c3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is AKXOQFHOTDBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O2S/c1-20(2)44-16-13-25(14-17-44)46-30-11-10-24(19-28(30)38)42-35-39-15-12-29(43-35)33-32(40-21(3)47-33)22-6-4-7-23(18-22)41-34(45)31-26(36)8-5-9-27(31)37/h4-12,15,18-20,25H,13-14,16-17H2,1-3H3,(H,41,45)(H,39,42,43).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 658.75 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 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-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).