3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

C22H15F2N5O — CID 86298473

IUPAC3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H15F2N5O/c1-28-10-16-14(3-2-4-20(16)27-28)13-7-18(23)17(19(24)8-13)11-29-12-26-21-9-25-6-5-15(21)22(29)30/h2-10,12H,11H2,1H3
InChIKeyYEKADQKRALXHSB-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.67
Rot. Bonds3

About 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 86298473) has the molecular formula C22H15F2N5O and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID86298473
Molecular FormulaC22H15F2N5O
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H15F2N5O/c1-28-10-16-14(3-2-4-20(16)27-28)13-7-18(23)17(19(24)8-13)11-29-12-26-21-9-25-6-5-15(21)22(29)30/h2-10,12H,11H2,1H3
InChIKeyYEKADQKRALXHSB-UHFFFAOYSA-N
XLogP3.67
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 86298473) is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YEKADQKRALXHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O/c1-28-10-16-14(3-2-4-20(16)27-28)13-7-18(23)17(19(24)8-13)11-29-12-26-21-9-25-6-5-15(21)22(29)30/h2-10,12H,11H2,1H3.
What are the key properties of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 403.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 86298473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).