5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid

C25H26F3N7O3 — CID 24957501

IUPAC5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(N4CCOCC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N7O.C2HF3O2/c24-15-19-14-21(28-23(19)30-7-5-25-6-8-30)17-3-4-26-20(13-17)18-1-2-22(27-16-18)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1-4,13-14,16,25,28H,5-12H2;(H,6,7)
InChIKeyCFYFORJMOSJFMS-UHFFFAOYSA-N
MW529.52 g/mol
LogP2.89
Rot. Bonds4

About 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid

5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 24957501) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID24957501
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(N4CCOCC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N7O.C2HF3O2/c24-15-19-14-21(28-23(19)30-7-5-25-6-8-30)17-3-4-26-20(13-17)18-1-2-22(27-16-18)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1-4,13-14,16,25,28H,5-12H2;(H,6,7)
InChIKeyCFYFORJMOSJFMS-UHFFFAOYSA-N
XLogP2.89
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 24957501) is 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(-c2ccnc(-c3ccc(N4CCOCC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CFYFORJMOSJFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O.C2HF3O2/c24-15-19-14-21(28-23(19)30-7-5-25-6-8-30)17-3-4-26-20(13-17)18-1-2-22(27-16-18)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1-4,13-14,16,25,28H,5-12H2;(H,6,7).
What are the key properties of 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-morpholin-4-yl-3-pyridinyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24957501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).