2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide

C22H18F3N7O — CID 139308659

IUPAC2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide
SMILESCc1cn(CC(=O)NC2=NC=C(c3cnccn3)CC=C2)nc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O/c1-14-12-32(31-21(14)15-5-6-28-18(9-15)22(23,24)25)13-20(33)30-19-4-2-3-16(10-29-19)17-11-26-7-8-27-17/h2,4-12H,3,13H2,1H3,(H,29,30,33)
InChIKeyREQHDEZECSFUGG-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide

2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide (PubChem CID 139308659) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide
PubChem CID139308659
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide
SMILESCc1cn(CC(=O)NC2=NC=C(c3cnccn3)CC=C2)nc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O/c1-14-12-32(31-21(14)15-5-6-28-18(9-15)22(23,24)25)13-20(33)30-19-4-2-3-16(10-29-19)17-11-26-7-8-27-17/h2,4-12H,3,13H2,1H3,(H,29,30,33)
InChIKeyREQHDEZECSFUGG-UHFFFAOYSA-N
XLogP3.58
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(5-pyrazin-2-yl-3,4-dihydropyridin-2-yl)acetamide
CID 139308150
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CID 160540813
2-[4-(2-methyl-4-pyridinyl)imidazo[4,5-c]pyridin-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 121280704
2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 171337882
2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 58447787
2-[4-[2-(difluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 121280417
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]acetamide
CID 46927436
N-[6-[(Z)-1-(propylideneamino)prop-1-enyl]-3-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide
CID 167075223
2-[3-[3-(3-methylpyrazin-2-yl)phenyl]pyrazol-1-yl]-N-pyrazin-2-ylacetamide
CID 30869523
N-(3-chloro-2-methylphenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171691034
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-6-pyrazin-2-ylpyridine-3-carboxamide
CID 118500236
(3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide
CID 139307897

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide?
The IUPAC name of 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide (CID 139308659) is 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide.
What is the SMILES notation for 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide?
The canonical SMILES for 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide is Cc1cn(CC(=O)NC2=NC=C(c3cnccn3)CC=C2)nc1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide?
The InChIKey is REQHDEZECSFUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-14-12-32(31-21(14)15-5-6-28-18(9-15)22(23,24)25)13-20(33)30-19-4-2-3-16(10-29-19)17-11-26-7-8-27-17/h2,4-12H,3,13H2,1H3,(H,29,30,33).
What are the key properties of 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide?
2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide has a molecular weight of 453.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-pyrazin-2-yl-4H-azepin-7-yl)acetamide is sourced from PubChem (CID 139308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).