tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

C51H47Cl2F6N11O8S — CID 167700868

IUPACtert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc3c(n2)CC=C3Cl)n1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4c4cc(C(F)(F)F)cc(C)n4)nc32)cc1
InChIInChI=1S/C31H30ClF3N6O6S.C20H17ClF3N5O2/c1-17-7-9-20(10-8-17)48(45,46)40-15-22(32)21-11-12-24(37-26(21)40)38(6)27(42)23-16-39(29(44)47-30(3,4)5)28(43)41(23)25-14-19(31(33,34)35)13-18(2)36-25;1-10-7-11(20(22,23)24)8-17(26-10)29-15(9-25-19(29)31)18(30)28(2)16-6-3-12-13(21)4-5-14(12)27-16/h7-15,23H,16H2,1-6H3;3-4,6-8,15H,5,9H2,1-2H3,(H,25,31)/t23-;15-/m00/s1
InChIKeyYJFLQLJZIRYZJX-XTSYIHLPSA-N
MW1158.97 g/mol
LogP9.67
Rot. Bonds8

About tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 167700868) has the molecular formula C51H47Cl2F6N11O8S and a molecular weight of 1158.97 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID167700868
Molecular FormulaC51H47Cl2F6N11O8S
Molecular Weight1158.97 g/mol
Exact Mass1157.26
IUPAC Nametert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc3c(n2)CC=C3Cl)n1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4c4cc(C(F)(F)F)cc(C)n4)nc32)cc1
InChIInChI=1S/C31H30ClF3N6O6S.C20H17ClF3N5O2/c1-17-7-9-20(10-8-17)48(45,46)40-15-22(32)21-11-12-24(37-26(21)40)38(6)27(42)23-16-39(29(44)47-30(3,4)5)28(43)41(23)25-14-19(31(33,34)35)13-18(2)36-25;1-10-7-11(20(22,23)24)8-17(26-10)29-15(9-25-19(29)31)18(30)28(2)16-6-3-12-13(21)4-5-14(12)27-16/h7-15,23H,16H2,1-6H3;3-4,6-8,15H,5,9H2,1-2H3,(H,25,31)/t23-;15-/m00/s1
InChIKeyYJFLQLJZIRYZJX-XTSYIHLPSA-N
XLogP9.67
TPSA213.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.97
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (CID 167700868) is tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc3c(n2)CC=C3Cl)n1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4c4cc(C(F)(F)F)cc(C)n4)nc32)cc1.
What is the InChIKey of tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is YJFLQLJZIRYZJX-XTSYIHLPSA-N. The full InChI is InChI=1S/C31H30ClF3N6O6S.C20H17ClF3N5O2/c1-17-7-9-20(10-8-17)48(45,46)40-15-22(32)21-11-12-24(37-26(21)40)38(6)27(42)23-16-39(29(44)47-30(3,4)5)28(43)41(23)25-14-19(31(33,34)35)13-18(2)36-25;1-10-7-11(20(22,23)24)8-17(26-10)29-15(9-25-19(29)31)18(30)28(2)16-6-3-12-13(21)4-5-14(12)27-16/h7-15,23H,16H2,1-6H3;3-4,6-8,15H,5,9H2,1-2H3,(H,25,31)/t23-;15-/m00/s1.
What are the key properties of tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?
tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 1158.97 g/mol, XLogP of 9.67, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(5-chloro-7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 167700868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).