cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C22H16F3N5O — CID 146515546

IUPACcinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc3ccccc3nn1)C2
InChIInChI=1S/C22H16F3N5O/c1-29-21(13-8-15(23)20(25)16(24)9-13)14-6-7-30(11-19(14)28-29)22(31)18-10-12-4-2-3-5-17(12)26-27-18/h2-5,8-10H,6-7,11H2,1H3
InChIKeyPRTGYUCEXLZHNY-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.65
Rot. Bonds2

About cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515546) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Namecinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID146515546
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Namecinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc3ccccc3nn1)C2
InChIInChI=1S/C22H16F3N5O/c1-29-21(13-8-15(23)20(25)16(24)9-13)14-6-7-30(11-19(14)28-29)22(31)18-10-12-4-2-3-5-17(12)26-27-18/h2-5,8-10H,6-7,11H2,1H3
InChIKeyPRTGYUCEXLZHNY-UHFFFAOYSA-N
XLogP3.65
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone 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 cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515546) is cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc3ccccc3nn1)C2.
What is the InChIKey of cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is PRTGYUCEXLZHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c1-29-21(13-8-15(23)20(25)16(24)9-13)14-6-7-30(11-19(14)28-29)22(31)18-10-12-4-2-3-5-17(12)26-27-18/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 423.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-3-yl-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).