5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C24H17F4N5O3 — CID 59394419

IUPAC5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1
InChIInChI=1S/C24H17F4N5O3/c1-13(34)32-10-16-19(11-32)29-12-30-22(16)36-15-5-6-20-14(9-15)7-8-33(20)23(35)31-18-4-2-3-17(21(18)25)24(26,27)28/h2-9,12H,10-11H2,1H3,(H,31,35)
InChIKeyXDCONQDBKMILCH-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.32
Rot. Bonds3

About 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394419) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394419
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1
InChIInChI=1S/C24H17F4N5O3/c1-13(34)32-10-16-19(11-32)29-12-30-22(16)36-15-5-6-20-14(9-15)7-8-33(20)23(35)31-18-4-2-3-17(21(18)25)24(26,27)28/h2-9,12H,10-11H2,1H3,(H,31,35)
InChIKeyXDCONQDBKMILCH-UHFFFAOYSA-N
XLogP5.32
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394419) is 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4F)c3)c2C1.
What is the InChIKey of 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is XDCONQDBKMILCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c1-13(34)32-10-16-19(11-32)29-12-30-22(16)36-15-5-6-20-14(9-15)7-8-33(20)23(35)31-18-4-2-3-17(21(18)25)24(26,27)28/h2-9,12H,10-11H2,1H3,(H,31,35).
What are the key properties of 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).