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

C23H22F3N5O2S — CID 166023308

IUPAC2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3CCNCC3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H22F3N5O2S/c24-23(25,26)15-11-17(21(32)33)20(28-12-15)30-22-29-18(19(34-22)14-1-2-14)13-3-5-16(6-4-13)31-9-7-27-8-10-31/h3-6,11-12,14,27H,1-2,7-10H2,(H,32,33)(H,28,29,30)
InChIKeyYNPFAELCRPSBBZ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.95
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 166023308) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID166023308
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3CCNCC3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H22F3N5O2S/c24-23(25,26)15-11-17(21(32)33)20(28-12-15)30-22-29-18(19(34-22)14-1-2-14)13-3-5-16(6-4-13)31-9-7-27-8-10-31/h3-6,11-12,14,27H,1-2,7-10H2,(H,32,33)(H,28,29,30)
InChIKeyYNPFAELCRPSBBZ-UHFFFAOYSA-N
XLogP4.95
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 166023308) is 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3CCNCC3)cc2)c(C2CC2)s1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YNPFAELCRPSBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c24-23(25,26)15-11-17(21(32)33)20(28-12-15)30-22-29-18(19(34-22)14-1-2-14)13-3-5-16(6-4-13)31-9-7-27-8-10-31/h3-6,11-12,14,27H,1-2,7-10H2,(H,32,33)(H,28,29,30).
What are the key properties of 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 489.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166023308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).