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

C22H27FN4O3 — CID 130214577

IUPAC2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(CC(=O)O)C1)C2
InChIInChI=1S/C22H27FN4O3/c1-15-19-7-9-26(21(28)14-25-8-6-17(11-25)10-22(29)30)13-20(19)27(24-15)12-16-2-4-18(23)5-3-16/h2-5,17H,6-14H2,1H3,(H,29,30)
InChIKeyMKDFTCATXKFDBI-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.06
Rot. Bonds6

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

2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid (PubChem CID 130214577) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
PubChem CID130214577
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(CC(=O)O)C1)C2
InChIInChI=1S/C22H27FN4O3/c1-15-19-7-9-26(21(28)14-25-8-6-17(11-25)10-22(29)30)13-20(19)27(24-15)12-16-2-4-18(23)5-3-16/h2-5,17H,6-14H2,1H3,(H,29,30)
InChIKeyMKDFTCATXKFDBI-UHFFFAOYSA-N
XLogP2.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid (CID 130214577) is 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(CC(=O)O)C1)C2.
What is the InChIKey of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MKDFTCATXKFDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-15-19-7-9-26(21(28)14-25-8-6-17(11-25)10-22(29)30)13-20(19)27(24-15)12-16-2-4-18(23)5-3-16/h2-5,17H,6-14H2,1H3,(H,29,30).
What are the key properties of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 414.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 130214577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).