N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C34H29F3N6O3S — CID 58236722

IUPACN-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCC(Oc2ccc(Nc3nccc(-c4sc(C)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1
InChIInChI=1S/C34H29F3N6O3S/c1-19-39-31(21-5-3-6-22(17-21)40-33(45)30-25(35)7-4-8-26(30)36)32(47-19)28-11-14-38-34(42-28)41-23-9-10-29(27(37)18-23)46-24-12-15-43(16-13-24)20(2)44/h3-11,14,17-18,24H,12-13,15-16H2,1-2H3,(H,40,45)(H,38,41,42)
InChIKeyMMAXNAIHKGZRRX-UHFFFAOYSA-N
MW658.71 g/mol
LogP7.38
Rot. Bonds8

About N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 58236722) has the molecular formula C34H29F3N6O3S and a molecular weight of 658.71 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID58236722
Molecular FormulaC34H29F3N6O3S
Molecular Weight658.71 g/mol
Exact Mass658.20
IUPAC NameN-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCC(Oc2ccc(Nc3nccc(-c4sc(C)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1
InChIInChI=1S/C34H29F3N6O3S/c1-19-39-31(21-5-3-6-22(17-21)40-33(45)30-25(35)7-4-8-26(30)36)32(47-19)28-11-14-38-34(42-28)41-23-9-10-29(27(37)18-23)46-24-12-15-43(16-13-24)20(2)44/h3-11,14,17-18,24H,12-13,15-16H2,1-2H3,(H,40,45)(H,38,41,42)
InChIKeyMMAXNAIHKGZRRX-UHFFFAOYSA-N
XLogP7.38
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 58236722) is N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CC(=O)N1CCC(Oc2ccc(Nc3nccc(-c4sc(C)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1.
What is the InChIKey of N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is MMAXNAIHKGZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O3S/c1-19-39-31(21-5-3-6-22(17-21)40-33(45)30-25(35)7-4-8-26(30)36)32(47-19)28-11-14-38-34(42-28)41-23-9-10-29(27(37)18-23)46-24-12-15-43(16-13-24)20(2)44/h3-11,14,17-18,24H,12-13,15-16H2,1-2H3,(H,40,45)(H,38,41,42).
What are the key properties of N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 658.71 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-(1-acetylpiperidin-4-yl)oxy-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58236722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).