tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C27H31F4N5O4S — CID 67431247

IUPACtert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)CC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C27H31F4N5O4S/c1-15-10-16(20-13-33-22(41-20)26(5,38)27(29,30)31)12-17(11-15)34-23-32-8-6-21(35-23)39-19-7-9-36(14-18(19)28)24(37)40-25(2,3)4/h6,8,10-13,18-19,38H,7,9,14H2,1-5H3,(H,32,34,35)
InChIKeyPLZBHXSSWYDLSU-UHFFFAOYSA-N
MW597.64 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67431247) has the molecular formula C27H31F4N5O4S and a molecular weight of 597.64 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67431247
Molecular FormulaC27H31F4N5O4S
Molecular Weight597.64 g/mol
Exact Mass597.20
IUPAC Nametert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)CC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C27H31F4N5O4S/c1-15-10-16(20-13-33-22(41-20)26(5,38)27(29,30)31)12-17(11-15)34-23-32-8-6-21(35-23)39-19-7-9-36(14-18(19)28)24(37)40-25(2,3)4/h6,8,10-13,18-19,38H,7,9,14H2,1-5H3,(H,32,34,35)
InChIKeyPLZBHXSSWYDLSU-UHFFFAOYSA-N
XLogP6.15
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 67431247) is tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)CC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PLZBHXSSWYDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O4S/c1-15-10-16(20-13-33-22(41-20)26(5,38)27(29,30)31)12-17(11-15)34-23-32-8-6-21(35-23)39-19-7-9-36(14-18(19)28)24(37)40-25(2,3)4/h6,8,10-13,18-19,38H,7,9,14H2,1-5H3,(H,32,34,35).
What are the key properties of tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 597.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67431247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).