1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C15H17F3N6O — CID 70766091

IUPAC1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C15H17F3N6O/c1-10(25)23-5-2-6-24-12(9-23)7-11(22-24)8-20-14-19-4-3-13(21-14)15(16,17)18/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20,21)
InChIKeyQDIGQRVAPQNTTE-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.06
Rot. Bonds3

About 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 70766091) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID70766091
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C15H17F3N6O/c1-10(25)23-5-2-6-24-12(9-23)7-11(22-24)8-20-14-19-4-3-13(21-14)15(16,17)18/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20,21)
InChIKeyQDIGQRVAPQNTTE-UHFFFAOYSA-N
XLogP2.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 70766091) is 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is QDIGQRVAPQNTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-10(25)23-5-2-6-24-12(9-23)7-11(22-24)8-20-14-19-4-3-13(21-14)15(16,17)18/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 354.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 70766091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).