5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

C22H18F3N5OS — CID 90448786

IUPAC5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccccn1
InChIInChI=1S/C22H18F3N5OS/c1-14-10-19(29-30(14)13-17-4-2-3-9-26-17)20(31)28-21-27-12-18(32-21)11-15-5-7-16(8-6-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31)
InChIKeyRMGZDNJHLYUJKT-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.95
Rot. Bonds6

About 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448786) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID90448786
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccccn1
InChIInChI=1S/C22H18F3N5OS/c1-14-10-19(29-30(14)13-17-4-2-3-9-26-17)20(31)28-21-27-12-18(32-21)11-15-5-7-16(8-6-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31)
InChIKeyRMGZDNJHLYUJKT-UHFFFAOYSA-N
XLogP4.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448786) is 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccccn1.
What is the InChIKey of 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is RMGZDNJHLYUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-10-19(29-30(14)13-17-4-2-3-9-26-17)20(31)28-21-27-12-18(32-21)11-15-5-7-16(8-6-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31).
What are the key properties of 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).