5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide

C22H17F3N6OS — CID 45166723

IUPAC5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide
SMILESO=C(NC(c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1
InChIInChI=1S/C22H17F3N6OS/c23-22(24,25)19(14-3-1-8-26-11-14)30-20(32)15-12-28-31(18(15)13-5-6-13)21-27-9-7-16(29-21)17-4-2-10-33-17/h1-4,7-13,19H,5-6H2,(H,30,32)
InChIKeyFFMSYRMIAPXPDB-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.70
Rot. Bonds6

About 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide

5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide (PubChem CID 45166723) has the molecular formula C22H17F3N6OS and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide
PubChem CID45166723
Molecular FormulaC22H17F3N6OS
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide
SMILESO=C(NC(c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1
InChIInChI=1S/C22H17F3N6OS/c23-22(24,25)19(14-3-1-8-26-11-14)30-20(32)15-12-28-31(18(15)13-5-6-13)21-27-9-7-16(29-21)17-4-2-10-33-17/h1-4,7-13,19H,5-6H2,(H,30,32)
InChIKeyFFMSYRMIAPXPDB-UHFFFAOYSA-N
XLogP4.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
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CID 2999538
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CID 11281152
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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide (CID 45166723) is 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide is O=C(NC(c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The InChIKey is FFMSYRMIAPXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6OS/c23-22(24,25)19(14-3-1-8-26-11-14)30-20(32)15-12-28-31(18(15)13-5-6-13)21-27-9-7-16(29-21)17-4-2-10-33-17/h1-4,7-13,19H,5-6H2,(H,30,32).
What are the key properties of 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide?
5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 45166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).