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

C27H23FN6OS — CID 42398048

IUPAC1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)N(C)CCc3ccccn3)c2-c2cccs2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H23FN6OS/c1-18-16-30-27(32-24(18)19-8-10-20(28)11-9-19)34-25(23-7-5-15-36-23)22(17-31-34)26(35)33(2)14-12-21-6-3-4-13-29-21/h3-11,13,15-17H,12,14H2,1-2H3
InChIKeyRPGIKMMNEPFKQX-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.22
Rot. Bonds7

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

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 42398048) has the molecular formula C27H23FN6OS and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID42398048
Molecular FormulaC27H23FN6OS
Molecular Weight498.59 g/mol
Exact Mass498.16
IUPAC Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)N(C)CCc3ccccn3)c2-c2cccs2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H23FN6OS/c1-18-16-30-27(32-24(18)19-8-10-20(28)11-9-19)34-25(23-7-5-15-36-23)22(17-31-34)26(35)33(2)14-12-21-6-3-4-13-29-21/h3-11,13,15-17H,12,14H2,1-2H3
InChIKeyRPGIKMMNEPFKQX-UHFFFAOYSA-N
XLogP5.22
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
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-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide (CID 42398048) is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)N(C)CCc3ccccn3)c2-c2cccs2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is RPGIKMMNEPFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6OS/c1-18-16-30-27(32-24(18)19-8-10-20(28)11-9-19)34-25(23-7-5-15-36-23)22(17-31-34)26(35)33(2)14-12-21-6-3-4-13-29-21/h3-11,13,15-17H,12,14H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide?
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 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-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 42398048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).