2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride

C16H19ClF3N5O2 — CID 154896817

IUPAC2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C16H18F3N5O2.ClH/c17-16(18,19)11-2-3-15(26)23(9-11)10-14(25)21-7-12-6-13-8-20-4-1-5-24(13)22-12;/h2-3,6,9,20H,1,4-5,7-8,10H2,(H,21,25);1H
InChIKeyMHNCOFCQFVUVGU-UHFFFAOYSA-N
MW405.81 g/mol
LogP1.30
Rot. Bonds4

About 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride

2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride (PubChem CID 154896817) has the molecular formula C16H19ClF3N5O2 and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
PubChem CID154896817
Molecular FormulaC16H19ClF3N5O2
Molecular Weight405.81 g/mol
Exact Mass405.12
IUPAC Name2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C16H18F3N5O2.ClH/c17-16(18,19)11-2-3-15(26)23(9-11)10-14(25)21-7-12-6-13-8-20-4-1-5-24(13)22-12;/h2-3,6,9,20H,1,4-5,7-8,10H2,(H,21,25);1H
InChIKeyMHNCOFCQFVUVGU-UHFFFAOYSA-N
XLogP1.30
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride with MolForge

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Related Compounds

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CID 51210114
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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride (CID 154896817) is 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride is Cl.O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2n(n1)CCCNC2.
What is the InChIKey of 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is MHNCOFCQFVUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2.ClH/c17-16(18,19)11-2-3-15(26)23(9-11)10-14(25)21-7-12-6-13-8-20-4-1-5-24(13)22-12;/h2-3,6,9,20H,1,4-5,7-8,10H2,(H,21,25);1H.
What are the key properties of 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride?
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 405.81 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 154896817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).