tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

C35H35Cl2FN6O6S — CID 71680387

IUPACtert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4C(=O)OC(C)(C)C)C3)c(Cl)c2)ccn1
InChIInChI=1S/C35H35Cl2FN6O6S/c1-20-13-22(7-11-40-20)21-5-6-28(25(37)14-21)51(48,49)24-16-27(30(45)42-34(19-39)8-9-34)43(18-24)31(46)35(29-26(38)15-23(36)17-41-29)10-12-44(35)32(47)50-33(2,3)4/h5-7,11,13-15,17,24,27H,8-10,12,16,18H2,1-4H3,(H,42,45)/t24-,27+,35?/m1/s1
InChIKeyZVFLOWMFPJEDHF-HLDJPIALSA-N
MW757.67 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 71680387) has the molecular formula C35H35Cl2FN6O6S and a molecular weight of 757.67 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID71680387
Molecular FormulaC35H35Cl2FN6O6S
Molecular Weight757.67 g/mol
Exact Mass756.17
IUPAC Nametert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4C(=O)OC(C)(C)C)C3)c(Cl)c2)ccn1
InChIInChI=1S/C35H35Cl2FN6O6S/c1-20-13-22(7-11-40-20)21-5-6-28(25(37)14-21)51(48,49)24-16-27(30(45)42-34(19-39)8-9-34)43(18-24)31(46)35(29-26(38)15-23(36)17-41-29)10-12-44(35)32(47)50-33(2,3)4/h5-7,11,13-15,17,24,27H,8-10,12,16,18H2,1-4H3,(H,42,45)/t24-,27+,35?/m1/s1
InChIKeyZVFLOWMFPJEDHF-HLDJPIALSA-N
XLogP5.35
TPSA162.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 71680387) is tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4C(=O)OC(C)(C)C)C3)c(Cl)c2)ccn1.
What is the InChIKey of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is ZVFLOWMFPJEDHF-HLDJPIALSA-N. The full InChI is InChI=1S/C35H35Cl2FN6O6S/c1-20-13-22(7-11-40-20)21-5-6-28(25(37)14-21)51(48,49)24-16-27(30(45)42-34(19-39)8-9-34)43(18-24)31(46)35(29-26(38)15-23(36)17-41-29)10-12-44(35)32(47)50-33(2,3)4/h5-7,11,13-15,17,24,27H,8-10,12,16,18H2,1-4H3,(H,42,45)/t24-,27+,35?/m1/s1.
What are the key properties of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 757.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 71680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).