1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide

C25H19FN6OS — CID 42424078

IUPAC1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCc3ccncc3)c2-c2cccs2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H19FN6OS/c1-16-13-29-25(31-22(16)18-4-6-19(26)7-5-18)32-23(21-3-2-12-34-21)20(15-30-32)24(33)28-14-17-8-10-27-11-9-17/h2-13,15H,14H2,1H3,(H,28,33)
InChIKeyAENUKJGIXWSJHS-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.83
Rot. Bonds6

About 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 42424078) has the molecular formula C25H19FN6OS and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID42424078
Molecular FormulaC25H19FN6OS
Molecular Weight470.53 g/mol
Exact Mass470.13
IUPAC Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCc3ccncc3)c2-c2cccs2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H19FN6OS/c1-16-13-29-25(31-22(16)18-4-6-19(26)7-5-18)32-23(21-3-2-12-34-21)20(15-30-32)24(33)28-14-17-8-10-27-11-9-17/h2-13,15H,14H2,1H3,(H,28,33)
InChIKeyAENUKJGIXWSJHS-UHFFFAOYSA-N
XLogP4.83
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide (CID 42424078) is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)NCc3ccncc3)c2-c2cccs2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is AENUKJGIXWSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6OS/c1-16-13-29-25(31-22(16)18-4-6-19(26)7-5-18)32-23(21-3-2-12-34-21)20(15-30-32)24(33)28-14-17-8-10-27-11-9-17/h2-13,15H,14H2,1H3,(H,28,33).
What are the key properties of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 42424078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).