N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate

About N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate

N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate (PubChem CID 159681964) has the molecular formula C50H46Cl4F6N6O8S2Si and a molecular weight of 1206.97 g/mol. Its IUPAC name is N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate.

Molecular Properties

Compound Name	N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate
PubChem CID	159681964
Molecular Formula	C50H46Cl4F6N6O8S2Si
Molecular Weight	1206.97 g/mol
Exact Mass	1204.12
IUPAC Name	N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate
SMILES	COCN(c1cc(Cl)ccc1C(O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O.O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12
InChI	InChI=1S/C29H32Cl2F3N3O4SSi.C21H12Cl2F3N3O3S.H2O/c1-28(2,3)43(5,6)37-14-12-21-20(11-13-35-27(21)37)26(38)22-9-7-18(30)15-25(22)36(17-41-4)42(39,40)19-8-10-24(31)23(16-19)29(32,33)34;22-11-1-3-15(19(30)13-5-7-27-20-14(13)6-8-28-20)18(9-11)29-33(31,32)12-2-4-17(23)16(10-12)21(24,25)26;/h7-16,26,38H,17H2,1-6H3;1-10,29H,(H,27,28);1H2
InChIKey	ILDLIEQJPVISDQ-UHFFFAOYSA-N
XLogP	13.19
TPSA	208.08 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.97
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

The IUPAC name of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate (CID 159681964) is N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate.

What is the SMILES notation for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

The canonical SMILES for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate is COCN(c1cc(Cl)ccc1C(O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O.O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.

What is the InChIKey of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

The InChIKey is ILDLIEQJPVISDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2F3N3O4SSi.C21H12Cl2F3N3O3S.H2O/c1-28(2,3)43(5,6)37-14-12-21-20(11-13-35-27(21)37)26(38)22-9-7-18(30)15-25(22)36(17-41-4)42(39,40)19-8-10-24(31)23(16-19)29(32,33)34;22-11-1-3-15(19(30)13-5-7-27-20-14(13)6-8-28-20)18(9-11)29-33(31,32)12-2-4-17(23)16(10-12)21(24,25)26;/h7-16,26,38H,17H2,1-6H3;1-10,29H,(H,27,28);1H2.

What are the key properties of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

Where does this data come from?

All data for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate is sourced from PubChem (CID 159681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).