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

C30H35F3N8O2 — CID 24957888

IUPAC5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(N4CCN(C5CCCC5)CC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N8.C2HF3O2/c29-19-23-18-26(33-28(23)36-11-9-30-10-12-36)21-7-8-31-25(17-21)22-5-6-27(32-20-22)35-15-13-34(14-16-35)24-3-1-2-4-24;3-2(4,5)1(6)7/h5-8,17-18,20,24,30,33H,1-4,9-16H2;(H,6,7)
InChIKeyUBDWUOQKRZRJAR-UHFFFAOYSA-N
MW596.66 g/mol
LogP4.12
Rot. Bonds5

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

5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 24957888) has the molecular formula C30H35F3N8O2 and a molecular weight of 596.66 g/mol. Its IUPAC name is 5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID24957888
Molecular FormulaC30H35F3N8O2
Molecular Weight596.66 g/mol
Exact Mass596.28
IUPAC Name5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(N4CCN(C5CCCC5)CC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N8.C2HF3O2/c29-19-23-18-26(33-28(23)36-11-9-30-10-12-36)21-7-8-31-25(17-21)22-5-6-27(32-20-22)35-15-13-34(14-16-35)24-3-1-2-4-24;3-2(4,5)1(6)7/h5-8,17-18,20,24,30,33H,1-4,9-16H2;(H,6,7)
InChIKeyUBDWUOQKRZRJAR-UHFFFAOYSA-N
XLogP4.12
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(4-cyclopentylpiperazin-1-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-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 24957888) is 5-[2-[6-(4-cyclopentylpiperazin-1-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-(4-cyclopentylpiperazin-1-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-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(-c2ccnc(-c3ccc(N4CCN(C5CCCC5)CC4)nc3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UBDWUOQKRZRJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8.C2HF3O2/c29-19-23-18-26(33-28(23)36-11-9-30-10-12-36)21-7-8-31-25(17-21)22-5-6-27(32-20-22)35-15-13-34(14-16-35)24-3-1-2-4-24;3-2(4,5)1(6)7/h5-8,17-18,20,24,30,33H,1-4,9-16H2;(H,6,7).
What are the key properties of 5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 596.66 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24957888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).