tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

C29H29BrClF2N5O6S — CID 78147773

IUPACtert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1(C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2Cl)CC1C(=O)NC1(C#N)CC1)c1ncc(Br)cc1F
InChIInChI=1S/C29H29BrClF2N5O6S/c1-27(2,3)44-26(41)38-9-8-29(38,23-20(33)10-16(30)13-35-23)25(40)37-14-18(12-21(37)24(39)36-28(15-34)6-7-28)45(42,43)22-5-4-17(32)11-19(22)31/h4-5,10-11,13,18,21H,6-9,12,14H2,1-3H3,(H,36,39)
InChIKeyFCADZVXWMPUWJQ-UHFFFAOYSA-N
MW729.00 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 78147773) has the molecular formula C29H29BrClF2N5O6S and a molecular weight of 729.00 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID78147773
Molecular FormulaC29H29BrClF2N5O6S
Molecular Weight729.00 g/mol
Exact Mass727.07
IUPAC Nametert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1(C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2Cl)CC1C(=O)NC1(C#N)CC1)c1ncc(Br)cc1F
InChIInChI=1S/C29H29BrClF2N5O6S/c1-27(2,3)44-26(41)38-9-8-29(38,23-20(33)10-16(30)13-35-23)25(40)37-14-18(12-21(37)24(39)36-28(15-34)6-7-28)45(42,43)22-5-4-17(32)11-19(22)31/h4-5,10-11,13,18,21H,6-9,12,14H2,1-3H3,(H,36,39)
InChIKeyFCADZVXWMPUWJQ-UHFFFAOYSA-N
XLogP4.23
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 78147823
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71680051
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123422617
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75246262
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749
(2S,4R)-4-[2-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619433
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
CID 59543652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 78147773) is tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1(C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2Cl)CC1C(=O)NC1(C#N)CC1)c1ncc(Br)cc1F.
What is the InChIKey of tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is FCADZVXWMPUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClF2N5O6S/c1-27(2,3)44-26(41)38-9-8-29(38,23-20(33)10-16(30)13-35-23)25(40)37-14-18(12-21(37)24(39)36-28(15-34)6-7-28)45(42,43)22-5-4-17(32)11-19(22)31/h4-5,10-11,13,18,21H,6-9,12,14H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 729.00 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 78147773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).