4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide

C22H18F3N5O2S — CID 24951858

IUPAC4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C22H18F3N5O2S/c1-14-19(20(31)27-12-16-3-2-9-26-11-16)33-21(28-14)18-8-10-30(29-18)13-15-4-6-17(7-5-15)32-22(23,24)25/h2-11H,12-13H2,1H3,(H,27,31)
InChIKeyXRDMAXCBXHZAJS-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.59
Rot. Bonds7

About 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide

4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 24951858) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID24951858
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C22H18F3N5O2S/c1-14-19(20(31)27-12-16-3-2-9-26-11-16)33-21(28-14)18-8-10-30(29-18)13-15-4-6-17(7-5-15)32-22(23,24)25/h2-11H,12-13H2,1H3,(H,27,31)
InChIKeyXRDMAXCBXHZAJS-UHFFFAOYSA-N
XLogP4.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide (CID 24951858) is 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCc1cccnc1.
What is the InChIKey of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is XRDMAXCBXHZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-14-19(20(31)27-12-16-3-2-9-26-11-16)33-21(28-14)18-8-10-30(29-18)13-15-4-6-17(7-5-15)32-22(23,24)25/h2-11H,12-13H2,1H3,(H,27,31).
What are the key properties of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24951858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).