2-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-carboxylic acid

C27H31F4N5O4S — CID 67262201

IUPAC2-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-carboxylic acid
SMILESCc1cc(Nc2nccc(OC3CCN(C(=O)O)C(C(C)(C)C)C3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C27H31F4N5O4S/c1-14-10-15(18-13-33-22(41-18)26(5,39)27(29,30)31)12-16(11-14)34-23-32-8-6-19(35-23)40-17-7-9-36(24(37)38)21(20(17)28)25(2,3)4/h6,8,10-13,17,20-21,39H,7,9H2,1-5H3,(H,37,38)(H,32,34,35)
InChIKeyDAYFPMJVXRZLEH-UHFFFAOYSA-N
MW597.64 g/mol
LogP6.31
Rot. Bonds6

About 2-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-carboxylic acid

2-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-carboxylic acid (PubChem CID 67262201) has the molecular formula C27H31F4N5O4S and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-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-carboxylic acid.

Molecular Properties

Compound Name2-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-carboxylic acid
PubChem CID67262201
Molecular FormulaC27H31F4N5O4S
Molecular Weight597.64 g/mol
Exact Mass597.20
IUPAC Name2-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-carboxylic acid
SMILESCc1cc(Nc2nccc(OC3CCN(C(=O)O)C(C(C)(C)C)C3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C27H31F4N5O4S/c1-14-10-15(18-13-33-22(41-18)26(5,39)27(29,30)31)12-16(11-14)34-23-32-8-6-19(35-23)40-17-7-9-36(24(37)38)21(20(17)28)25(2,3)4/h6,8,10-13,17,20-21,39H,7,9H2,1-5H3,(H,37,38)(H,32,34,35)
InChIKeyDAYFPMJVXRZLEH-UHFFFAOYSA-N
XLogP6.31
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-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-carboxylic acid?
The IUPAC name of 2-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-carboxylic acid (CID 67262201) is 2-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-carboxylic acid.
What is the SMILES notation for 2-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-carboxylic acid?
The canonical SMILES for 2-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-carboxylic acid is Cc1cc(Nc2nccc(OC3CCN(C(=O)O)C(C(C)(C)C)C3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 2-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-carboxylic acid?
The InChIKey is DAYFPMJVXRZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O4S/c1-14-10-15(18-13-33-22(41-18)26(5,39)27(29,30)31)12-16(11-14)34-23-32-8-6-19(35-23)40-17-7-9-36(24(37)38)21(20(17)28)25(2,3)4/h6,8,10-13,17,20-21,39H,7,9H2,1-5H3,(H,37,38)(H,32,34,35).
What are the key properties of 2-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-carboxylic acid?
2-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-carboxylic acid has a molecular weight of 597.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-carboxylic acid is sourced from PubChem (CID 67262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).