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

C23H16F3N5O2S — CID 156849960

IUPAC2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H16F3N5O2S/c24-23(25,26)15-10-16(21(32)33)20(29-11-15)31-22-30-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)19-27-8-1-9-28-19/h1-3,6-11,13H,4-5H2,(H,32,33)(H,29,30,31)
InChIKeyGHKSQFKCOVKWIL-UHFFFAOYSA-N
MW483.48 g/mol
LogP6.00
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849960) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849960
Molecular FormulaC23H16F3N5O2S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H16F3N5O2S/c24-23(25,26)15-10-16(21(32)33)20(29-11-15)31-22-30-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)19-27-8-1-9-28-19/h1-3,6-11,13H,4-5H2,(H,32,33)(H,29,30,31)
InChIKeyGHKSQFKCOVKWIL-UHFFFAOYSA-N
XLogP6.00
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849960) is 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GHKSQFKCOVKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c24-23(25,26)15-10-16(21(32)33)20(29-11-15)31-22-30-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)19-27-8-1-9-28-19/h1-3,6-11,13H,4-5H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 483.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).