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

C22H18F3N7O — CID 121280469

IUPAC2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)c(C)c1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O/c1-13-21(15-5-6-28-18(7-15)22(23,24)25)14(2)32(31-13)11-20(33)30-19-4-3-16(10-29-19)17-8-26-12-27-9-17/h3-10,12H,11H2,1-2H3,(H,29,30,33)
InChIKeyAEPGEBDHOINGOC-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.07
Rot. Bonds5

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

2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (PubChem CID 121280469) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
PubChem CID121280469
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)c(C)c1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O/c1-13-21(15-5-6-28-18(7-15)22(23,24)25)14(2)32(31-13)11-20(33)30-19-4-3-16(10-29-19)17-8-26-12-27-9-17/h3-10,12H,11H2,1-2H3,(H,29,30,33)
InChIKeyAEPGEBDHOINGOC-UHFFFAOYSA-N
XLogP4.07
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Khk-IN-3
CID 155385439
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(piperidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138088
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138090
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]acetamide
CID 24768411
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768412
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[4-(morpholin-4-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25069599
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
4-[4-(2,4-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 25227472
4-[4-(3,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57749966
4-[4-(3,4-Difluorophenyl)-2-pyrimidinyl]-N-3-pyridazinyl-1-piperazinecarboxamide
CID 57749996
4-[4-(2,3-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750000
4-[4-(2,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750004

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (CID 121280469) is 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is Cc1nn(CC(=O)Nc2ccc(-c3cncnc3)cn2)c(C)c1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The InChIKey is AEPGEBDHOINGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-13-21(15-5-6-28-18(7-15)22(23,24)25)14(2)32(31-13)11-20(33)30-19-4-3-16(10-29-19)17-8-26-12-27-9-17/h3-10,12H,11H2,1-2H3,(H,29,30,33).
What are the key properties of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide has a molecular weight of 453.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 121280469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).