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

C26H28F3N7O5S — CID 24962286

IUPAC5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O3S.C2HF3O2/c25-17-19-14-22(29-24(19)30-8-6-26-7-9-30)18-4-5-27-23(15-18)28-20-2-1-3-21(16-20)35(32,33)31-10-12-34-13-11-31;3-2(4,5)1(6)7/h1-5,14-16,26,29H,6-13H2,(H,27,28);(H,6,7)
InChIKeyIHGKKOLDQXKBLG-UHFFFAOYSA-N
MW607.62 g/mol
LogP2.76
Rot. Bonds6

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

5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 24962286) has the molecular formula C26H28F3N7O5S and a molecular weight of 607.62 g/mol. Its IUPAC name is 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID24962286
Molecular FormulaC26H28F3N7O5S
Molecular Weight607.62 g/mol
Exact Mass607.18
IUPAC Name5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O3S.C2HF3O2/c25-17-19-14-22(29-24(19)30-8-6-26-7-9-30)18-4-5-27-23(15-18)28-20-2-1-3-21(16-20)35(32,33)31-10-12-34-13-11-31;3-2(4,5)1(6)7/h1-5,14-16,26,29H,6-13H2,(H,27,28);(H,6,7)
InChIKeyIHGKKOLDQXKBLG-UHFFFAOYSA-N
XLogP2.76
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-(4-morpholin-4-ylsulfonylphenyl)-4-(5-piperazin-1-yl-1H-pyrrol-2-yl)pyridin-2-amine
CID 141199775
4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]-N-cyclopentylbenzamide
CID 24960092
2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile
CID 9332107
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
4-[(2,6-dimethyl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylsulfonylphenyl)pyridin-2-amine
CID 68945631
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081837
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39939286
3,5-dichloro-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4800329

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 24962286) is 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(-c2ccnc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)[nH]c1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IHGKKOLDQXKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S.C2HF3O2/c25-17-19-14-22(29-24(19)30-8-6-26-7-9-30)18-4-5-27-23(15-18)28-20-2-1-3-21(16-20)35(32,33)31-10-12-34-13-11-31;3-2(4,5)1(6)7/h1-5,14-16,26,29H,6-13H2,(H,27,28);(H,6,7).
What are the key properties of 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 607.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-morpholin-4-ylsulfonylanilino)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).