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

C25H33FN4O3 — CID 130214547

IUPACethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C25H33FN4O3/c1-3-33-25(32)20-5-4-12-28(13-10-20)17-24(31)29-14-11-22-18(2)27-30(23(22)16-29)15-19-6-8-21(26)9-7-19/h6-9,20H,3-5,10-17H2,1-2H3
InChIKeyCMKMBXYKRUCEIT-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.93
Rot. Bonds6

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

ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate (PubChem CID 130214547) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate
PubChem CID130214547
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Nameethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C25H33FN4O3/c1-3-33-25(32)20-5-4-12-28(13-10-20)17-24(31)29-14-11-22-18(2)27-30(23(22)16-29)15-19-6-8-21(26)9-7-19/h6-9,20H,3-5,10-17H2,1-2H3
InChIKeyCMKMBXYKRUCEIT-UHFFFAOYSA-N
XLogP2.93
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate (CID 130214547) is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate?
The InChIKey is CMKMBXYKRUCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-3-33-25(32)20-5-4-12-28(13-10-20)17-24(31)29-14-11-22-18(2)27-30(23(22)16-29)15-19-6-8-21(26)9-7-19/h6-9,20H,3-5,10-17H2,1-2H3.
What are the key properties of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate?
ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate is sourced from PubChem (CID 130214547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).