4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C24H18F3N5O5 — CID 152769281

IUPAC4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(OC(F)(F)F)c3)c2)C1
InChIInChI=1S/C24H18F3N5O5/c25-24(26,27)37-17-3-1-2-15(11-17)30-22(33)32-9-6-14-10-16(4-5-20(14)32)36-21-18-7-8-31(23(34)35)12-19(18)28-13-29-21/h1-6,9-11,13H,7-8,12H2,(H,30,33)(H,34,35)
InChIKeyYAFFZJISOGFFHL-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.24
Rot. Bonds4

About 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 152769281) has the molecular formula C24H18F3N5O5 and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID152769281
Molecular FormulaC24H18F3N5O5
Molecular Weight513.43 g/mol
Exact Mass513.13
IUPAC Name4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(OC(F)(F)F)c3)c2)C1
InChIInChI=1S/C24H18F3N5O5/c25-24(26,27)37-17-3-1-2-15(11-17)30-22(33)32-9-6-14-10-16(4-5-20(14)32)36-21-18-7-8-31(23(34)35)12-19(18)28-13-29-21/h1-6,9-11,13H,7-8,12H2,(H,30,33)(H,34,35)
InChIKeyYAFFZJISOGFFHL-UHFFFAOYSA-N
XLogP5.24
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59394706
N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 129044908
5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
4-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)carbamoyl]indol-5-yl]oxy-N-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 129045028
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 129045025
5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-(5-cyclopropyl-1,2-oxazol-3-yl)indole-1-carboxamide
CID 59394015
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394461
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[(7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394742
5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
CID 59394140
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394670
4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 155089697
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394335

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 152769281) is 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(OC(F)(F)F)c3)c2)C1.
What is the InChIKey of 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is YAFFZJISOGFFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O5/c25-24(26,27)37-17-3-1-2-15(11-17)30-22(33)32-9-6-14-10-16(4-5-20(14)32)36-21-18-7-8-31(23(34)35)12-19(18)28-13-29-21/h1-6,9-11,13H,7-8,12H2,(H,30,33)(H,34,35).
What are the key properties of 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 513.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 152769281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).