3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C25H22F2N4O2 — CID 71533377

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC1(C(=O)N2CCc3c(c(-c4cccc(C#N)c4)nn3Cc3ccc(F)cc3F)C2)COC1
InChIInChI=1S/C25H22F2N4O2/c1-25(14-33-15-25)24(32)30-8-7-22-20(13-30)23(17-4-2-3-16(9-17)11-28)29-31(22)12-18-5-6-19(26)10-21(18)27/h2-6,9-10H,7-8,12-15H2,1H3
InChIKeyABICHBQXPDBCBA-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.67
Rot. Bonds4

About 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71533377) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71533377
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC1(C(=O)N2CCc3c(c(-c4cccc(C#N)c4)nn3Cc3ccc(F)cc3F)C2)COC1
InChIInChI=1S/C25H22F2N4O2/c1-25(14-33-15-25)24(32)30-8-7-22-20(13-30)23(17-4-2-3-16(9-17)11-28)29-31(22)12-18-5-6-19(26)10-21(18)27/h2-6,9-10H,7-8,12-15H2,1H3
InChIKeyABICHBQXPDBCBA-UHFFFAOYSA-N
XLogP3.67
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile 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 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71533377) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC1(C(=O)N2CCc3c(c(-c4cccc(C#N)c4)nn3Cc3ccc(F)cc3F)C2)COC1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is ABICHBQXPDBCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-25(14-33-15-25)24(32)30-8-7-22-20(13-30)23(17-4-2-3-16(9-17)11-28)29-31(22)12-18-5-6-19(26)10-21(18)27/h2-6,9-10H,7-8,12-15H2,1H3.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 448.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-methyloxetane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).