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

C22H27FN4O3 — CID 130214537

IUPACmethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H27FN4O3/c1-15-19-8-10-26(21(28)14-25-9-7-17(12-25)22(29)30-2)13-20(19)27(24-15)11-16-3-5-18(23)6-4-16/h3-6,17H,7-14H2,1-2H3
InChIKeyPCTSCVILJJXGHA-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.76
Rot. Bonds5

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

methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 130214537) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID130214537
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Namemethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H27FN4O3/c1-15-19-8-10-26(21(28)14-25-9-7-17(12-25)22(29)30-2)13-20(19)27(24-15)11-16-3-5-18(23)6-4-16/h3-6,17H,7-14H2,1-2H3
InChIKeyPCTSCVILJJXGHA-UHFFFAOYSA-N
XLogP1.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate (CID 130214537) is methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is PCTSCVILJJXGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-15-19-8-10-26(21(28)14-25-9-7-17(12-25)22(29)30-2)13-20(19)27(24-15)11-16-3-5-18(23)6-4-16/h3-6,17H,7-14H2,1-2H3.
What are the key properties of methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 130214537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).