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

C21H23ClF4N4O — CID 118561471

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C21H23ClF4N4O/c22-15-2-1-14(17(23)10-15)11-30-18-12-29(19(31)9-13-3-6-27-7-4-13)8-5-16(18)20(28-30)21(24,25)26/h1-2,10,13,27H,3-9,11-12H2
InChIKeyZXHYLRGYBOKDNQ-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.02
Rot. Bonds4

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone (PubChem CID 118561471) has the molecular formula C21H23ClF4N4O and a molecular weight of 458.89 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
PubChem CID118561471
Molecular FormulaC21H23ClF4N4O
Molecular Weight458.89 g/mol
Exact Mass458.15
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C21H23ClF4N4O/c22-15-2-1-14(17(23)10-15)11-30-18-12-29(19(31)9-13-3-6-27-7-4-13)8-5-16(18)20(28-30)21(24,25)26/h1-2,10,13,27H,3-9,11-12H2
InChIKeyZXHYLRGYBOKDNQ-UHFFFAOYSA-N
XLogP4.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone (CID 118561471) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone?
The InChIKey is ZXHYLRGYBOKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O/c22-15-2-1-14(17(23)10-15)11-30-18-12-29(19(31)9-13-3-6-27-7-4-13)8-5-16(18)20(28-30)21(24,25)26/h1-2,10,13,27H,3-9,11-12H2.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone?
1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone has a molecular weight of 458.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 118561471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).