[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

C24H26F4N4O3 — CID 118561360

IUPAC[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C24H26F4N4O3/c25-16-3-1-15(2-4-16)13-32-18-14-31(12-5-17(18)19(30-32)24(26,27)28)20(33)22-6-9-23(10-7-22,11-8-22)29-21(34)35/h1-4,29H,5-14H2,(H,34,35)
InChIKeyIJLNTSXFMRHDDZ-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.33
Rot. Bonds4

About [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 118561360) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID118561360
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C24H26F4N4O3/c25-16-3-1-15(2-4-16)13-32-18-14-31(12-5-17(18)19(30-32)24(26,27)28)20(33)22-6-9-23(10-7-22,11-8-22)29-21(34)35/h1-4,29H,5-14H2,(H,34,35)
InChIKeyIJLNTSXFMRHDDZ-UHFFFAOYSA-N
XLogP4.33
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 118561360) is [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is O=C(O)NC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is IJLNTSXFMRHDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c25-16-3-1-15(2-4-16)13-32-18-14-31(12-5-17(18)19(30-32)24(26,27)28)20(33)22-6-9-23(10-7-22,11-8-22)29-21(34)35/h1-4,29H,5-14H2,(H,34,35).
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 494.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 118561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).