[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

C46H38Cl4F6N8O7S — CID 159228325

IUPAC[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O5S.C20H17Cl2F3N4O2/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)41(38,39)15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-40-10-8-34;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29/h2-6,11-13,23,36H,7-10H2,1H3;6-7,9H,2-5,8H2,1H3,(H,27,28)
InChIKeyKSONHRGILKVYCU-UHFFFAOYSA-N
MW1102.73 g/mol
LogP9.51
Rot. Bonds8

About [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 159228325) has the molecular formula C46H38Cl4F6N8O7S and a molecular weight of 1102.73 g/mol. Its IUPAC name is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID159228325
Molecular FormulaC46H38Cl4F6N8O7S
Molecular Weight1102.73 g/mol
Exact Mass1100.12
IUPAC Name[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O5S.C20H17Cl2F3N4O2/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)41(38,39)15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-40-10-8-34;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29/h2-6,11-13,23,36H,7-10H2,1H3;6-7,9H,2-5,8H2,1H3,(H,27,28)
InChIKeyKSONHRGILKVYCU-UHFFFAOYSA-N
XLogP9.51
TPSA185.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.73
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloropyridin-2-yl]-morpholin-4-ylmethanone
CID 124122902
[3,5-Dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 146494223
[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 157379917
Lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;3,5-dichloro-2-(morpholine-4-carbonyl)pyridine-4-carbaldehyde;di(propan-2-yl)azanide
CID 158021287
[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;ZINC
CID 158855082
4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 160301587
[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate
CID 160739443
[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride
CID 161437909
4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;methane
CID 161820120

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 159228325) is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is KSONHRGILKVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O5S.C20H17Cl2F3N4O2/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)41(38,39)15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-40-10-8-34;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29/h2-6,11-13,23,36H,7-10H2,1H3;6-7,9H,2-5,8H2,1H3,(H,27,28).
What are the key properties of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 1102.73 g/mol, XLogP of 9.51, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159228325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).