4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C21H24F3N5O2 — CID 53165375

IUPAC4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCN1CCCn2nc(C3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C21H24F3N5O2/c1-27-8-3-9-29-18(19(27)30)13-17(26-29)14-6-10-28(11-7-14)20(31)25-16-5-2-4-15(12-16)21(22,23)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,31)
InChIKeySCALTJAOQRXYPI-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.79
Rot. Bonds2

About 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 53165375) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID53165375
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCN1CCCn2nc(C3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C21H24F3N5O2/c1-27-8-3-9-29-18(19(27)30)13-17(26-29)14-6-10-28(11-7-14)20(31)25-16-5-2-4-15(12-16)21(22,23)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,31)
InChIKeySCALTJAOQRXYPI-UHFFFAOYSA-N
XLogP3.79
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 53165375) is 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CN1CCCn2nc(C3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc2C1=O.
What is the InChIKey of 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is SCALTJAOQRXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-27-8-3-9-29-18(19(27)30)13-17(26-29)14-6-10-28(11-7-14)20(31)25-16-5-2-4-15(12-16)21(22,23)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,31).
What are the key properties of 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 53165375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).