2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid

C24H18F3N5O4 — CID 59394030

IUPAC2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid
SMILESO=C(O)CN1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2C1
InChIInChI=1S/C24H18F3N5O4/c25-24(26,27)15-2-1-3-16(9-15)30-23(35)32-7-6-14-8-17(4-5-20(14)32)36-22-18-10-31(12-21(33)34)11-19(18)28-13-29-22/h1-9,13H,10-12H2,(H,30,35)(H,33,34)
InChIKeyOSKOPQTVUMQCHB-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid

2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid (PubChem CID 59394030) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid
PubChem CID59394030
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid
SMILESO=C(O)CN1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2C1
InChIInChI=1S/C24H18F3N5O4/c25-24(26,27)15-2-1-3-16(9-15)30-23(35)32-7-6-14-8-17(4-5-20(14)32)36-22-18-10-31(12-21(33)34)11-19(18)28-13-29-22/h1-9,13H,10-12H2,(H,30,35)(H,33,34)
InChIKeyOSKOPQTVUMQCHB-UHFFFAOYSA-N
XLogP4.72
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid (CID 59394030) is 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid is O=C(O)CN1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2C1.
What is the InChIKey of 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid?
The InChIKey is OSKOPQTVUMQCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c25-24(26,27)15-2-1-3-16(9-15)30-23(35)32-7-6-14-8-17(4-5-20(14)32)36-22-18-10-31(12-21(33)34)11-19(18)28-13-29-22/h1-9,13H,10-12H2,(H,30,35)(H,33,34).
What are the key properties of 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid?
2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid has a molecular weight of 497.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 59394030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).