1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

C17H22F3N5 — CID 44824502

IUPAC1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)c(C)n1
InChIInChI=1S/C17H22F3N5/c1-3-25-11-13(12(2)23-25)14-10-15(17(18,19)20)22-16(21-14)24-8-6-4-5-7-9-24/h10-11H,3-9H2,1-2H3
InChIKeyHFKFFSXANYKEEO-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.07
Rot. Bonds3

About 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane (PubChem CID 44824502) has the molecular formula C17H22F3N5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
PubChem CID44824502
Molecular FormulaC17H22F3N5
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)c(C)n1
InChIInChI=1S/C17H22F3N5/c1-3-25-11-13(12(2)23-25)14-10-15(17(18,19)20)22-16(21-14)24-8-6-4-5-7-9-24/h10-11H,3-9H2,1-2H3
InChIKeyHFKFFSXANYKEEO-UHFFFAOYSA-N
XLogP4.07
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-ethyl-3-methylpyrazol-4-yl)-2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 44824492
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 44824519
2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine
CID 19621145
4-(1-ethyl-3-methylpyrazol-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 51855014
4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-2-piperidin-1-ylpyrimidine
CID 171315672
4-(1-ethylpyrazol-4-yl)-2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 44821198
4-pyrimidin-5-yl-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 56859877
5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4765648
N-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821433
1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19616664
ethyl 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3616553
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane (CID 44824502) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane is CCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)c(C)n1.
What is the InChIKey of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The InChIKey is HFKFFSXANYKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5/c1-3-25-11-13(12(2)23-25)14-10-15(17(18,19)20)22-16(21-14)24-8-6-4-5-7-9-24/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane has a molecular weight of 353.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 44824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).