lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate

C50H51Cl4F6LiN6O8 — CID 160603818

IUPAClithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C.O.[Li+].[OH-]
InChIInChI=1S/C26H26Cl2F3N3O3.C24H22Cl2F3N3O3.Li.2H2O/c1-4-37-25(36)15-7-9-34(10-8-15)24(35)17-5-6-20(27)19(22(17)28)13-16-12-18-14(2)11-21(26(29,30)31)32-23(18)33(16)3;1-12-9-19(24(27,28)29)30-21-16(12)10-14(31(21)2)11-17-18(25)4-3-15(20(17)26)22(33)32-7-5-13(6-8-32)23(34)35;;;/h5-6,11-12,15H,4,7-10,13H2,1-3H3;3-4,9-10,13H,5-8,11H2,1-2H3,(H,34,35);;2*1H2/q;;+1;;/p-1
InChIKeyPPWXMCDQUATIAU-UHFFFAOYSA-M
MW1126.73 g/mol
LogP7.95
Rot. Bonds9

About lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate

lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate (PubChem CID 160603818) has the molecular formula C50H51Cl4F6LiN6O8 and a molecular weight of 1126.73 g/mol. Its IUPAC name is lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate
PubChem CID160603818
Molecular FormulaC50H51Cl4F6LiN6O8
Molecular Weight1126.73 g/mol
Exact Mass1124.26
IUPAC Namelithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C.O.[Li+].[OH-]
InChIInChI=1S/C26H26Cl2F3N3O3.C24H22Cl2F3N3O3.Li.2H2O/c1-4-37-25(36)15-7-9-34(10-8-15)24(35)17-5-6-20(27)19(22(17)28)13-16-12-18-14(2)11-21(26(29,30)31)32-23(18)33(16)3;1-12-9-19(24(27,28)29)30-21-16(12)10-14(31(21)2)11-17-18(25)4-3-15(20(17)26)22(33)32-7-5-13(6-8-32)23(34)35;;;/h5-6,11-12,15H,4,7-10,13H2,1-3H3;3-4,9-10,13H,5-8,11H2,1-2H3,(H,34,35);;2*1H2/q;;+1;;/p-1
InChIKeyPPWXMCDQUATIAU-UHFFFAOYSA-M
XLogP7.95
TPSA201.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.73
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

US10106501, Example FU
CID 124123271
US10106501, Example FS
CID 124123357
US10106501, Example FX
CID 124123416
US10106501, Example GA
CID 124123620
US10106501, Example CM
CID 124123674
US10106501, Example FT
CID 124123755
2-[(3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
CID 124123070
2-[(3S,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
CID 124123110
2-[1-[2,4-Dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 124123112
[2,4-Dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 124123273
Ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 124123316
2-[(3R,4R)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
CID 124123735

Frequently Asked Questions

What is the IUPAC name of lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate (CID 160603818) is lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate is CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C.O.[Li+].[OH-].
What is the InChIKey of lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate?
The InChIKey is PPWXMCDQUATIAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26Cl2F3N3O3.C24H22Cl2F3N3O3.Li.2H2O/c1-4-37-25(36)15-7-9-34(10-8-15)24(35)17-5-6-20(27)19(22(17)28)13-16-12-18-14(2)11-21(26(29,30)31)32-23(18)33(16)3;1-12-9-19(24(27,28)29)30-21-16(12)10-14(31(21)2)11-17-18(25)4-3-15(20(17)26)22(33)32-7-5-13(6-8-32)23(34)35;;;/h5-6,11-12,15H,4,7-10,13H2,1-3H3;3-4,9-10,13H,5-8,11H2,1-2H3,(H,34,35);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate?
lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate has a molecular weight of 1126.73 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidine-4-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 160603818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).