4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C25H20F4N6O3 — CID 71149250

IUPAC4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCNC(=O)N1Cc2nc(C)nc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1
InChIInChI=1S/C25H20F4N6O3/c1-13-31-19-12-34(23(36)30-2)11-16(19)22(32-13)38-15-6-7-20-14(10-15)8-9-35(20)24(37)33-18-5-3-4-17(21(18)26)25(27,28)29/h3-10H,11-12H2,1-2H3,(H,30,36)(H,33,37)
InChIKeyHKKVYPREVRHYAI-UHFFFAOYSA-N
MW528.47 g/mol
LogP5.43
Rot. Bonds3

About 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 71149250) has the molecular formula C25H20F4N6O3 and a molecular weight of 528.47 g/mol. Its IUPAC name is 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID71149250
Molecular FormulaC25H20F4N6O3
Molecular Weight528.47 g/mol
Exact Mass528.15
IUPAC Name4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCNC(=O)N1Cc2nc(C)nc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1
InChIInChI=1S/C25H20F4N6O3/c1-13-31-19-12-34(23(36)30-2)11-16(19)22(32-13)38-15-6-7-20-14(10-15)8-9-35(20)24(37)33-18-5-3-4-17(21(18)26)25(27,28)29/h3-10H,11-12H2,1-2H3,(H,30,36)(H,33,37)
InChIKeyHKKVYPREVRHYAI-UHFFFAOYSA-N
XLogP5.43
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394461
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394627
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394756
4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 152769281
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394425
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-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394545
5-(6-aminopyrimidin-4-yl)oxy-N-methylindole-1-carboxamide
CID 21054849
5-[(2-amino-4-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 70877308
N-(1,5-dimethyl-2H-pyridin-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 129045344

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 71149250) is 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CNC(=O)N1Cc2nc(C)nc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1.
What is the InChIKey of 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is HKKVYPREVRHYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O3/c1-13-31-19-12-34(23(36)30-2)11-16(19)22(32-13)38-15-6-7-20-14(10-15)8-9-35(20)24(37)33-18-5-3-4-17(21(18)26)25(27,28)29/h3-10H,11-12H2,1-2H3,(H,30,36)(H,33,37).
What are the key properties of 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 528.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).