4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C45H42Br2N8O6S4 — CID 158465536

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21
InChIInChI=1S/C25H25BrN4O4S2.C20H17BrN4O2S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17;21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3;1-3,5-6,9-12,17,22H,4,7-8H2
InChIKeyHFRZBNCYRWNMEW-UHFFFAOYSA-N
MW1078.96 g/mol
LogP10.82
Rot. Bonds8

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158465536) has the molecular formula C45H42Br2N8O6S4 and a molecular weight of 1078.96 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158465536
Molecular FormulaC45H42Br2N8O6S4
Molecular Weight1078.96 g/mol
Exact Mass1076.05
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21
InChIInChI=1S/C25H25BrN4O4S2.C20H17BrN4O2S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17;21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3;1-3,5-6,9-12,17,22H,4,7-8H2
InChIKeyHFRZBNCYRWNMEW-UHFFFAOYSA-N
XLogP10.82
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.96
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carbothioamide;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;3-bromo-1,1,1-trifluoropropan-2-one;methane
CID 157790750
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158661001
tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
CID 162491568
Tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59128663
[4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
CID 59239668
tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 59239692
Tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 59239699
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole
CID 59239728
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239742
Tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 59239746
4-[1-(Benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine
CID 157106135
2-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane
CID 157172910

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 158465536) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HFRZBNCYRWNMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S2.C20H17BrN4O2S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17;21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3;1-3,5-6,9-12,17,22H,4,7-8H2.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1078.96 g/mol, XLogP of 10.82, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158465536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).