3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C24H22ClF2N3O4 — CID 163880786

IUPAC3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(F)(F)c1cccc(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)NCC4(C)C)c2=O)c1Cl
InChIInChI=1S/C24H22ClF2N3O4/c1-23(2)12-28-18-9-14(7-8-16(18)23)29-11-15(21(32)33)20(31)30(22(29)34)10-13-5-4-6-17(19(13)25)24(3,26)27/h4-9,11,28H,10,12H2,1-3H3,(H,32,33)
InChIKeyPTAGKVYSBRKPJW-UHFFFAOYSA-N
MW489.91 g/mol
LogP4.21
Rot. Bonds5

About 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 163880786) has the molecular formula C24H22ClF2N3O4 and a molecular weight of 489.91 g/mol. Its IUPAC name is 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID163880786
Molecular FormulaC24H22ClF2N3O4
Molecular Weight489.91 g/mol
Exact Mass489.13
IUPAC Name3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(F)(F)c1cccc(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)NCC4(C)C)c2=O)c1Cl
InChIInChI=1S/C24H22ClF2N3O4/c1-23(2)12-28-18-9-14(7-8-16(18)23)29-11-15(21(32)33)20(31)30(22(29)34)10-13-5-4-6-17(19(13)25)24(3,26)27/h4-9,11,28H,10,12H2,1-3H3,(H,32,33)
InChIKeyPTAGKVYSBRKPJW-UHFFFAOYSA-N
XLogP4.21
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
CID 118092090
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163686891
1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065301
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
1-[3-hydroxy-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091940
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069994
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 163880786) is 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is CC(F)(F)c1cccc(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)NCC4(C)C)c2=O)c1Cl.
What is the InChIKey of 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is PTAGKVYSBRKPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O4/c1-23(2)12-28-18-9-14(7-8-16(18)23)29-11-15(21(32)33)20(31)30(22(29)34)10-13-5-4-6-17(19(13)25)24(3,26)27/h4-9,11,28H,10,12H2,1-3H3,(H,32,33).
What are the key properties of 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 489.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 163880786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).