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

C22H18F3N5OS — CID 90448736

IUPAC1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(Cn2ccc(C(=O)Nc3ncc(Cc4ccc(C(F)(F)F)cc4)s3)n2)ccn1
InChIInChI=1S/C22H18F3N5OS/c1-14-10-16(6-8-26-14)13-30-9-7-19(29-30)20(31)28-21-27-12-18(32-21)11-15-2-4-17(5-3-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31)
InChIKeyDEQRTMOHTPDFHU-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.95
Rot. Bonds6

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

1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448736) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID90448736
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(Cn2ccc(C(=O)Nc3ncc(Cc4ccc(C(F)(F)F)cc4)s3)n2)ccn1
InChIInChI=1S/C22H18F3N5OS/c1-14-10-16(6-8-26-14)13-30-9-7-19(29-30)20(31)28-21-27-12-18(32-21)11-15-2-4-17(5-3-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31)
InChIKeyDEQRTMOHTPDFHU-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 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448736) is 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is Cc1cc(Cn2ccc(C(=O)Nc3ncc(Cc4ccc(C(F)(F)F)cc4)s3)n2)ccn1.
What is the InChIKey of 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is DEQRTMOHTPDFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-10-16(6-8-26-14)13-30-9-7-19(29-30)20(31)28-21-27-12-18(32-21)11-15-2-4-17(5-3-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,27,28,31).
What are the key properties of 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
1-[(2-methyl-4-pyridinyl)methyl]-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 1-[(2-methyl-4-pyridinyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).