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

C23H17F3N4O2S2 — CID 156850224

IUPACmethyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-32-21(31)16-10-15(23(24,25)26)11-28-19(16)30-22-29-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)20-27-8-9-33-20/h2-3,6-11,13H,4-5H2,1H3,(H,28,29,30)
InChIKeyPXSQDSQRTVZIBS-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.76
Rot. Bonds6

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

methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156850224) has the molecular formula C23H17F3N4O2S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156850224
Molecular FormulaC23H17F3N4O2S2
Molecular Weight502.54 g/mol
Exact Mass502.07
IUPAC Namemethyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-32-21(31)16-10-15(23(24,25)26)11-28-19(16)30-22-29-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)20-27-8-9-33-20/h2-3,6-11,13H,4-5H2,1H3,(H,28,29,30)
InChIKeyPXSQDSQRTVZIBS-UHFFFAOYSA-N
XLogP6.76
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.76
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-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156850224) is methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PXSQDSQRTVZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S2/c1-32-21(31)16-10-15(23(24,25)26)11-28-19(16)30-22-29-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)20-27-8-9-33-20/h2-3,6-11,13H,4-5H2,1H3,(H,28,29,30).
What are the key properties of methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 6.76, 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-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).