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

C22H24ClF4N3O — CID 118561277

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C22H24ClF4N3O/c23-16-7-6-15(18(24)11-16)12-30-19-13-29(20(31)10-14-4-2-1-3-5-14)9-8-17(19)21(28-30)22(25,26)27/h6-7,11,14H,1-5,8-10,12-13H2
InChIKeyXWWMMVMIKXKSBT-UHFFFAOYSA-N
MW457.90 g/mol
LogP5.60
Rot. Bonds4

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone (PubChem CID 118561277) has the molecular formula C22H24ClF4N3O and a molecular weight of 457.90 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-cyclohexylethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone
PubChem CID118561277
Molecular FormulaC22H24ClF4N3O
Molecular Weight457.90 g/mol
Exact Mass457.15
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C22H24ClF4N3O/c23-16-7-6-15(18(24)11-16)12-30-19-13-29(20(31)10-14-4-2-1-3-5-14)9-8-17(19)21(28-30)22(25,26)27/h6-7,11,14H,1-5,8-10,12-13H2
InChIKeyXWWMMVMIKXKSBT-UHFFFAOYSA-N
XLogP5.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-cyclohexylethanone?
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-cyclohexylethanone (CID 118561277) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone.
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-cyclohexylethanone?
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-cyclohexylethanone is O=C(CC1CCCCC1)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-cyclohexylethanone?
The InChIKey is XWWMMVMIKXKSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF4N3O/c23-16-7-6-15(18(24)11-16)12-30-19-13-29(20(31)10-14-4-2-1-3-5-14)9-8-17(19)21(28-30)22(25,26)27/h6-7,11,14H,1-5,8-10,12-13H2.
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-cyclohexylethanone?
1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-cyclohexylethanone has a molecular weight of 457.90 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-cyclohexylethanone is sourced from PubChem (CID 118561277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).