methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate

C23H25F4N3O3 — CID 118561287

IUPACmethyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H25F4N3O3/c1-33-22(32)16-6-4-15(5-7-16)21(31)29-11-10-18-19(13-29)30(28-20(18)23(25,26)27)12-14-2-8-17(24)9-3-14/h2-3,8-9,15-16H,4-7,10-13H2,1H3
InChIKeyWFDKNNKXGJSRKD-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.95
Rot. Bonds4

About methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate

methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate (PubChem CID 118561287) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate
PubChem CID118561287
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC Namemethyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H25F4N3O3/c1-33-22(32)16-6-4-15(5-7-16)21(31)29-11-10-18-19(13-29)30(28-20(18)23(25,26)27)12-14-2-8-17(24)9-3-14/h2-3,8-9,15-16H,4-7,10-13H2,1H3
InChIKeyWFDKNNKXGJSRKD-UHFFFAOYSA-N
XLogP3.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate (CID 118561287) is methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is WFDKNNKXGJSRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3/c1-33-22(32)16-6-4-15(5-7-16)21(31)29-11-10-18-19(13-29)30(28-20(18)23(25,26)27)12-14-2-8-17(24)9-3-14/h2-3,8-9,15-16H,4-7,10-13H2,1H3.
What are the key properties of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 467.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).