2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide

C21H16F3N7O — CID 121280406

IUPAC2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)cc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N7O/c1-13-17(14-4-5-27-18(6-14)21(22,23)24)10-31(30-13)11-20(32)29-19-3-2-15(9-28-19)16-7-25-12-26-8-16/h2-10,12H,11H2,1H3,(H,28,29,32)
InChIKeyVBOHJNFRQIJRFN-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.76
Rot. Bonds5

About 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide

2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (PubChem CID 121280406) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
PubChem CID121280406
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)cc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N7O/c1-13-17(14-4-5-27-18(6-14)21(22,23)24)10-31(30-13)11-20(32)29-19-3-2-15(9-28-19)16-7-25-12-26-8-16/h2-10,12H,11H2,1H3,(H,28,29,32)
InChIKeyVBOHJNFRQIJRFN-UHFFFAOYSA-N
XLogP3.76
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (CID 121280406) is 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is Cc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)cc1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The InChIKey is VBOHJNFRQIJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c1-13-17(14-4-5-27-18(6-14)21(22,23)24)10-31(30-13)11-20(32)29-19-3-2-15(9-28-19)16-7-25-12-26-8-16/h2-10,12H,11H2,1H3,(H,28,29,32).
What are the key properties of 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide has a molecular weight of 439.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 121280406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).