methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C24H18F3N5O2S — CID 156849013

IUPACmethyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N5O2S/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32)
InChIKeyUEBJNKPLFXJGMA-UHFFFAOYSA-N
MW497.50 g/mol
LogP6.09
Rot. Bonds6

About methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849013) has the molecular formula C24H18F3N5O2S and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849013
Molecular FormulaC24H18F3N5O2S
Molecular Weight497.50 g/mol
Exact Mass497.11
IUPAC Namemethyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N5O2S/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32)
InChIKeyUEBJNKPLFXJGMA-UHFFFAOYSA-N
XLogP6.09
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849013) is methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UEBJNKPLFXJGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2S/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32).
What are the key properties of methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).