2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C28H30F3N5O2S2 — CID 59239703

IUPAC2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H30F3N5O2S2/c1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22/h2-6,15-19,21H,7-14H2,1H3
InChIKeyOTCTYNKJAADKBM-UHFFFAOYSA-N
MW589.71 g/mol
LogP5.69
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 59239703) has the molecular formula C28H30F3N5O2S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID59239703
Molecular FormulaC28H30F3N5O2S2
Molecular Weight589.71 g/mol
Exact Mass589.18
IUPAC Name2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H30F3N5O2S2/c1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22/h2-6,15-19,21H,7-14H2,1H3
InChIKeyOTCTYNKJAADKBM-UHFFFAOYSA-N
XLogP5.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 59239703) is 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is CN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is OTCTYNKJAADKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2S2/c1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22/h2-6,15-19,21H,7-14H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 589.71 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 59239703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).