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

C45H30F4N9O2+ — CID 123385049

IUPAC3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5nc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C45H30F4N9O2/c1-54-19-31-27(8-5-11-40(31)53-54)25-15-35(46)34(36(47)16-25)22-57-24-51-43-30(45(57)60)13-14-42(52-43)58-41-12-6-9-28(32(41)20-55(58)2)26-17-37(48)33(38(49)18-26)21-56-23-50-39-10-4-3-7-29(39)44(56)59/h3-20,23-24H,21-22H2,1-2H3/q+1
InChIKeyKILCLGZUAUQHIR-UHFFFAOYSA-N
MW804.79 g/mol
LogP7.14
Rot. Bonds7

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

3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 123385049) has the molecular formula C45H30F4N9O2+ and a molecular weight of 804.79 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID123385049
Molecular FormulaC45H30F4N9O2+
Molecular Weight804.79 g/mol
Exact Mass804.25
IUPAC Name3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(-c3cc(F)c(Cn4cnc5nc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C45H30F4N9O2/c1-54-19-31-27(8-5-11-40(31)53-54)25-15-35(46)34(36(47)16-25)22-57-24-51-43-30(45(57)60)13-14-42(52-43)58-41-12-6-9-28(32(41)20-55(58)2)26-17-37(48)33(38(49)18-26)21-56-23-50-39-10-4-3-7-29(39)44(56)59/h3-20,23-24H,21-22H2,1-2H3/q+1
InChIKeyKILCLGZUAUQHIR-UHFFFAOYSA-N
XLogP7.14
TPSA109.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635854
[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 44404249
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
3-(2,6-Difluoro-4-(2-methyl-2H-indazol-4-YL)benzyl)pyrido [3,4-D]pyrimidin-4(3H)-one
CID 86298473
N-[(1,2-Dihydro-1,6-dimethyl-2-oxo-4-propyl-3-pyridinyl)methyl]-N-methyl-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide
CID 91691116
US9862707, Example 74
CID 118393650
US9862707, Example 95
CID 118408653
US9862707, Example 87
CID 118408747
4-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10744808
N-benzoyl-N-[2-(3-methylphenyl)pyrazolo[3,4-c]quinolin-4-yl]benzamide
CID 44427599

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one (CID 123385049) is 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-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-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one is Cn1cc2c(-c3cc(F)c(Cn4cnc5nc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)cccc2n1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KILCLGZUAUQHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F4N9O2/c1-54-19-31-27(8-5-11-40(31)53-54)25-15-35(46)34(36(47)16-25)22-57-24-51-43-30(45(57)60)13-14-42(52-43)58-41-12-6-9-28(32(41)20-55(58)2)26-17-37(48)33(38(49)18-26)21-56-23-50-39-10-4-3-7-29(39)44(56)59/h3-20,23-24H,21-22H2,1-2H3/q+1.
What are the key properties of 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 804.79 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 123385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).