2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C27H24F6N4O4 — CID 87958665

IUPAC2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccc(C(F)(F)F)cc4N4CCOCC4)c3)cc21
InChIInChI=1S/C25H23F3N4O2.C2HF3O2/c26-25(27,28)18-3-1-16(23(14-18)32-9-11-34-12-10-32)2-4-19-13-17(5-7-29-19)22-15-20-21(31-22)6-8-30-24(20)33;3-2(4,5)1(6)7/h1-5,7,13-15,31H,6,8-12H2,(H,30,33);(H,6,7)/b4-2+;
InChIKeyPUEFNDZWGADSFR-VEELZWTKSA-N
MW582.50 g/mol
LogP5.02
Rot. Bonds4

About 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 87958665) has the molecular formula C27H24F6N4O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID87958665
Molecular FormulaC27H24F6N4O4
Molecular Weight582.50 g/mol
Exact Mass582.17
IUPAC Name2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccc(C(F)(F)F)cc4N4CCOCC4)c3)cc21
InChIInChI=1S/C25H23F3N4O2.C2HF3O2/c26-25(27,28)18-3-1-16(23(14-18)32-9-11-34-12-10-32)2-4-19-13-17(5-7-29-19)22-15-20-21(31-22)6-8-30-24(20)33;3-2(4,5)1(6)7/h1-5,7,13-15,31H,6,8-12H2,(H,30,33);(H,6,7)/b4-2+;
InChIKeyPUEFNDZWGADSFR-VEELZWTKSA-N
XLogP5.02
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 87958665) is 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccc(C(F)(F)F)cc4N4CCOCC4)c3)cc21.
What is the InChIKey of 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PUEFNDZWGADSFR-VEELZWTKSA-N. The full InChI is InChI=1S/C25H23F3N4O2.C2HF3O2/c26-25(27,28)18-3-1-16(23(14-18)32-9-11-34-12-10-32)2-4-19-13-17(5-7-29-19)22-15-20-21(31-22)6-8-30-24(20)33;3-2(4,5)1(6)7/h1-5,7,13-15,31H,6,8-12H2,(H,30,33);(H,6,7)/b4-2+;.
What are the key properties of 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 582.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87958665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).