2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol

C29H31F3N4O3 — CID 162107672

IUPAC2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4cccc(CCN5CCOCC5)c4)c3)cc21
InChIInChI=1S/C26H28N4O2.C3H3F3O/c31-26-23-18-25(29-24(23)7-10-28-26)21-6-9-27-22(17-21)5-4-19-2-1-3-20(16-19)8-11-30-12-14-32-15-13-30;1-2(7)3(4,5)6/h1-6,9,16-18,29H,7-8,10-15H2,(H,28,31);7H,1H2/b5-4+;
InChIKeyZFSMFBOIUCGVOA-FXRZFVDSSA-N
MW540.59 g/mol
LogP5.03
Rot. Bonds6

About 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol

2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 162107672) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol
PubChem CID162107672
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4cccc(CCN5CCOCC5)c4)c3)cc21
InChIInChI=1S/C26H28N4O2.C3H3F3O/c31-26-23-18-25(29-24(23)7-10-28-26)21-6-9-27-22(17-21)5-4-19-2-1-3-20(16-19)8-11-30-12-14-32-15-13-30;1-2(7)3(4,5)6/h1-6,9,16-18,29H,7-8,10-15H2,(H,28,31);7H,1H2/b5-4+;
InChIKeyZFSMFBOIUCGVOA-FXRZFVDSSA-N
XLogP5.03
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol (CID 162107672) is 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4cccc(CCN5CCOCC5)c4)c3)cc21.
What is the InChIKey of 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is ZFSMFBOIUCGVOA-FXRZFVDSSA-N. The full InChI is InChI=1S/C26H28N4O2.C3H3F3O/c31-26-23-18-25(29-24(23)7-10-28-26)21-6-9-27-22(17-21)5-4-19-2-1-3-20(16-19)8-11-30-12-14-32-15-13-30;1-2(7)3(4,5)6/h1-6,9,16-18,29H,7-8,10-15H2,(H,28,31);7H,1H2/b5-4+;.
What are the key properties of 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol?
2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 540.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 162107672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).