ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C25H31F2N3O3 — CID 130214404

IUPACethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4F)c3C2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-3-33-25(32)18-6-4-17(5-7-18)12-24(31)29-11-10-21-16(2)28-30(23(21)15-29)14-19-8-9-20(26)13-22(19)27/h8-9,13,17-18H,3-7,10-12,14-15H2,1-2H3
InChIKeyPWVHCGHMTXUGSM-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.16
Rot. Bonds6

About ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 130214404) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID130214404
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Nameethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4F)c3C2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-3-33-25(32)18-6-4-17(5-7-18)12-24(31)29-11-10-21-16(2)28-30(23(21)15-29)14-19-8-9-20(26)13-22(19)27/h8-9,13,17-18H,3-7,10-12,14-15H2,1-2H3
InChIKeyPWVHCGHMTXUGSM-UHFFFAOYSA-N
XLogP4.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 157227139
ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 102004370
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpyrrolidin-3-yl)ethanone
CID 130214516
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561314
1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone
CID 118561387
6-(2-cyclohexylacetyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 144973688
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyrrolidin-3-ylethanone;hydrochloride
CID 159064360
ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 118561530
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
1-[1-[(2,4-difluorophenyl)methyl]-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 141360490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 130214404) is ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4F)c3C2)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is PWVHCGHMTXUGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-3-33-25(32)18-6-4-17(5-7-18)12-24(31)29-11-10-21-16(2)28-30(23(21)15-29)14-19-8-9-20(26)13-22(19)27/h8-9,13,17-18H,3-7,10-12,14-15H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130214404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).