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

C33H34Cl2FN7O6S — CID 71677878

IUPACtert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCn1cc(-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)cn1
InChIInChI=1S/C33H34Cl2FN7O6S/c1-31(2,3)49-30(46)43-10-9-33(43,27-24(36)12-21(34)15-38-27)29(45)42-17-22(13-25(42)28(44)40-32(18-37)7-8-32)50(47,48)26-6-5-19(11-23(26)35)20-14-39-41(4)16-20/h5-6,11-12,14-16,22,25H,7-10,13,17H2,1-4H3,(H,40,44)/t22-,25+,33?/m1/s1
InChIKeyWUXFAVQCMHVEHO-HYNOXHPUSA-N
MW746.65 g/mol
LogP4.38
Rot. Bonds7

About tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 71677878) has the molecular formula C33H34Cl2FN7O6S and a molecular weight of 746.65 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID71677878
Molecular FormulaC33H34Cl2FN7O6S
Molecular Weight746.65 g/mol
Exact Mass745.17
IUPAC Nametert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCn1cc(-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)cn1
InChIInChI=1S/C33H34Cl2FN7O6S/c1-31(2,3)49-30(46)43-10-9-33(43,27-24(36)12-21(34)15-38-27)29(45)42-17-22(13-25(42)28(44)40-32(18-37)7-8-32)50(47,48)26-6-5-19(11-23(26)35)20-14-39-41(4)16-20/h5-6,11-12,14-16,22,25H,7-10,13,17H2,1-4H3,(H,40,44)/t22-,25+,33?/m1/s1
InChIKeyWUXFAVQCMHVEHO-HYNOXHPUSA-N
XLogP4.38
TPSA167.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71677880
tert-butyl 2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]-2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-1-carboxylate
CID 71679876
(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 73294793
(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 73294794
(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,5-dichloro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 73294795
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 73297217
tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 71677879
(2S,4R)-1-[2-(5-bromo-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71678042
tert-butyl 3-(5-chloro-3-fluoro-2-pyridinyl)-3-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 71679556
(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 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
tert-butyl 2-(5-bromo-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 71680388

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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 71677878) is tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is Cn1cc(-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)cn1.
What is the InChIKey of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is WUXFAVQCMHVEHO-HYNOXHPUSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O6S/c1-31(2,3)49-30(46)43-10-9-33(43,27-24(36)12-21(34)15-38-27)29(45)42-17-22(13-25(42)28(44)40-32(18-37)7-8-32)50(47,48)26-6-5-19(11-23(26)35)20-14-39-41(4)16-20/h5-6,11-12,14-16,22,25H,7-10,13,17H2,1-4H3,(H,40,44)/t22-,25+,33?/m1/s1.
What are the key properties of tert-butyl 2-(5-chloro-3-fluoro-2-pyridinyl)-2-[(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 746.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 71677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).