1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

C22H16F4N6OS — CID 16571810

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc12
InChIInChI=1S/C22H16F4N6OS/c1-12-16-8-17(34-21(16)32(30-12)10-13-2-5-15(23)6-3-13)20(33)27-9-19-29-28-18-7-4-14(11-31(18)19)22(24,25)26/h2-8,11H,9-10H2,1H3,(H,27,33)
InChIKeyFRIDZSIQYMPGRJ-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.59
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 16571810) has the molecular formula C22H16F4N6OS and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID16571810
Molecular FormulaC22H16F4N6OS
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc12
InChIInChI=1S/C22H16F4N6OS/c1-12-16-8-17(34-21(16)32(30-12)10-13-2-5-15(23)6-3-13)20(33)27-9-19-29-28-18-7-4-14(11-31(18)19)22(24,25)26/h2-8,11H,9-10H2,1H3,(H,27,33)
InChIKeyFRIDZSIQYMPGRJ-UHFFFAOYSA-N
XLogP4.59
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 16571810) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is FRIDZSIQYMPGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6OS/c1-12-16-8-17(34-21(16)32(30-12)10-13-2-5-15(23)6-3-13)20(33)27-9-19-29-28-18-7-4-14(11-31(18)19)22(24,25)26/h2-8,11H,9-10H2,1H3,(H,27,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 16571810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).