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

C32H33BrClF4N5O7S — CID 78147823

IUPACtert-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
SMILESCC(Oc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C32H33BrClF4N5O7S/c1-17(32(36,37)38)49-19-5-6-24(21(34)12-19)51(47,48)20-13-23(26(44)41-30(16-39)7-8-30)42(15-20)27(45)31(25-22(35)11-18(33)14-40-25)9-10-43(31)28(46)50-29(2,3)4/h5-6,11-12,14,17,20,23H,7-10,13,15H2,1-4H3,(H,41,44)
InChIKeyZLUMYEPDTRVKBR-UHFFFAOYSA-N
MW823.06 g/mol
LogP5.42
Rot. Bonds8

About 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

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 (PubChem CID 78147823) has the molecular formula C32H33BrClF4N5O7S and a molecular weight of 823.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID78147823
Molecular FormulaC32H33BrClF4N5O7S
Molecular Weight823.06 g/mol
Exact Mass821.09
IUPAC Nametert-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
SMILESCC(Oc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C32H33BrClF4N5O7S/c1-17(32(36,37)38)49-19-5-6-24(21(34)12-19)51(47,48)20-13-23(26(44)41-30(16-39)7-8-30)42(15-20)27(45)31(25-22(35)11-18(33)14-40-25)9-10-43(31)28(46)50-29(2,3)4/h5-6,11-12,14,17,20,23H,7-10,13,15H2,1-4H3,(H,41,44)
InChIKeyZLUMYEPDTRVKBR-UHFFFAOYSA-N
XLogP5.42
TPSA159.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 59543744
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123422617
tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate
CID 70843660
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75246262
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772337
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 70194157
(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
(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
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1ccc(S(=O)(=O)C2CC(C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZLUMYEPDTRVKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrClF4N5O7S/c1-17(32(36,37)38)49-19-5-6-24(21(34)12-19)51(47,48)20-13-23(26(44)41-30(16-39)7-8-30)42(15-20)27(45)31(25-22(35)11-18(33)14-40-25)9-10-43(31)28(46)50-29(2,3)4/h5-6,11-12,14,17,20,23H,7-10,13,15H2,1-4H3,(H,41,44).
What are the key properties of 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?
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 has a molecular weight of 823.06 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 78147823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).