3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one

C44H27F4N9O2 — CID 123609626

IUPAC3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5nc(-c6ccn7c(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)cnc7c6)ccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C44H27F4N9O2/c1-54-19-30-27(6-4-8-39(30)53-54)25-13-33(45)31(34(46)14-25)21-56-23-51-42-29(44(56)59)9-10-37(52-42)24-11-12-57-40(18-49-41(57)17-24)26-15-35(47)32(36(48)16-26)20-55-22-50-38-7-3-2-5-28(38)43(55)58/h2-19,22-23H,20-21H2,1H3
InChIKeyRIUHGOBTYQUXQT-UHFFFAOYSA-N
MW789.75 g/mol
LogP7.69
Rot. Bonds7

About 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 123609626) has the molecular formula C44H27F4N9O2 and a molecular weight of 789.75 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID123609626
Molecular FormulaC44H27F4N9O2
Molecular Weight789.75 g/mol
Exact Mass789.22
IUPAC Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5nc(-c6ccn7c(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)cnc7c6)ccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C44H27F4N9O2/c1-54-19-30-27(6-4-8-39(30)53-54)25-13-33(45)31(34(46)14-25)21-56-23-51-42-29(44(56)59)9-10-37(52-42)24-11-12-57-40(18-49-41(57)17-24)26-15-35(47)32(36(48)16-26)20-55-22-50-38-7-3-2-5-28(38)43(55)58/h2-19,22-23H,20-21H2,1H3
InChIKeyRIUHGOBTYQUXQT-UHFFFAOYSA-N
XLogP7.69
TPSA117.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.75
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

ABT-491 free base
CID 154087
4-Methyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10694900
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283192
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one (CID 123609626) is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one is Cn1cc2c(-c3cc(F)c(Cn4cnc5nc(-c6ccn7c(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)cnc7c6)ccc5c4=O)c(F)c3)cccc2n1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RIUHGOBTYQUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F4N9O2/c1-54-19-30-27(6-4-8-39(30)53-54)25-13-33(45)31(34(46)14-25)21-56-23-51-42-29(44(56)59)9-10-37(52-42)24-11-12-57-40(18-49-41(57)17-24)26-15-35(47)32(36(48)16-26)20-55-22-50-38-7-3-2-5-28(38)43(55)58/h2-19,22-23H,20-21H2,1H3.
What are the key properties of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 789.75 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 123609626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).