1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride

C21H25ClF4N4O — CID 118561428

IUPAC1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H24F4N4O.ClH/c22-16-3-1-15(2-4-16)12-29-18-13-28(19(30)11-14-5-8-26-9-6-14)10-7-17(18)20(27-29)21(23,24)25;/h1-4,14,26H,5-13H2;1H
InChIKeyHAQFOTRLZJSFRP-UHFFFAOYSA-N
MW460.90 g/mol
LogP3.79
Rot. Bonds4

About 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride

1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (PubChem CID 118561428) has the molecular formula C21H25ClF4N4O and a molecular weight of 460.90 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
PubChem CID118561428
Molecular FormulaC21H25ClF4N4O
Molecular Weight460.90 g/mol
Exact Mass460.17
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H24F4N4O.ClH/c22-16-3-1-15(2-4-16)12-29-18-13-28(19(30)11-14-5-8-26-9-6-14)10-7-17(18)20(27-29)21(23,24)25;/h1-4,14,26H,5-13H2;1H
InChIKeyHAQFOTRLZJSFRP-UHFFFAOYSA-N
XLogP3.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (CID 118561428) is 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride is Cl.O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?
The InChIKey is HAQFOTRLZJSFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O.ClH/c22-16-3-1-15(2-4-16)12-29-18-13-28(19(30)11-14-5-8-26-9-6-14)10-7-17(18)20(27-29)21(23,24)25;/h1-4,14,26H,5-13H2;1H.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride?
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride has a molecular weight of 460.90 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride is sourced from PubChem (CID 118561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).