2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

C25H21F3N4O2 — CID 118479044

IUPAC2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C2(F)CCOCC2)c(C(=O)N2CCc3nn(-c4ccc(F)cc4)cc3C2)c1F
InChIInChI=1S/C25H21F3N4O2/c26-18-2-4-19(5-3-18)32-15-17-14-31(10-7-21(17)30-32)24(33)22-20(6-1-16(13-29)23(22)27)25(28)8-11-34-12-9-25/h1-6,15H,7-12,14H2
InChIKeyYNZGVLIXCYLVCZ-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.20
Rot. Bonds3

About 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile (PubChem CID 118479044) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
PubChem CID118479044
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C2(F)CCOCC2)c(C(=O)N2CCc3nn(-c4ccc(F)cc4)cc3C2)c1F
InChIInChI=1S/C25H21F3N4O2/c26-18-2-4-19(5-3-18)32-15-17-14-31(10-7-21(17)30-32)24(33)22-20(6-1-16(13-29)23(22)27)25(28)8-11-34-12-9-25/h1-6,15H,7-12,14H2
InChIKeyYNZGVLIXCYLVCZ-UHFFFAOYSA-N
XLogP4.20
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The IUPAC name of 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile (CID 118479044) is 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile is N#Cc1ccc(C2(F)CCOCC2)c(C(=O)N2CCc3nn(-c4ccc(F)cc4)cc3C2)c1F.
What is the InChIKey of 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The InChIKey is YNZGVLIXCYLVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-18-2-4-19(5-3-18)32-15-17-14-31(10-7-21(17)30-32)24(33)22-20(6-1-16(13-29)23(22)27)25(28)8-11-34-12-9-25/h1-6,15H,7-12,14H2.
What are the key properties of 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile has a molecular weight of 466.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-fluorooxan-4-yl)-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile is sourced from PubChem (CID 118479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).