3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

C22H17F2N5O — CID 123764581

IUPAC3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCC1NNc2cc(-c3cc(F)c(Cn4cnc5cccnc5c4=O)c(F)c3)ccc21
InChIInChI=1S/C22H17F2N5O/c1-12-15-5-4-13(9-20(15)28-27-12)14-7-17(23)16(18(24)8-14)10-29-11-26-19-3-2-6-25-21(19)22(29)30/h2-9,11-12,27-28H,10H2,1H3
InChIKeyHPUCHFKSNMTKAI-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.78
Rot. Bonds3

About 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 123764581) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID123764581
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCC1NNc2cc(-c3cc(F)c(Cn4cnc5cccnc5c4=O)c(F)c3)ccc21
InChIInChI=1S/C22H17F2N5O/c1-12-15-5-4-13(9-20(15)28-27-12)14-7-17(23)16(18(24)8-14)10-29-11-26-19-3-2-6-25-21(19)22(29)30/h2-9,11-12,27-28H,10H2,1H3
InChIKeyHPUCHFKSNMTKAI-UHFFFAOYSA-N
XLogP3.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one 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-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 123764581) is 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is CC1NNc2cc(-c3cc(F)c(Cn4cnc5cccnc5c4=O)c(F)c3)ccc21.
What is the InChIKey of 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is HPUCHFKSNMTKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-12-15-5-4-13(9-20(15)28-27-12)14-7-17(23)16(18(24)8-14)10-29-11-26-19-3-2-6-25-21(19)22(29)30/h2-9,11-12,27-28H,10H2,1H3.
What are the key properties of 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 405.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(3-methyl-2,3-dihydro-1H-indazol-6-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 123764581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).