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

C29H30Cl2FN5O6S — CID 71679556

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Cl)cc2F)C1
InChIInChI=1S/C29H30Cl2FN5O6S/c1-27(2,3)43-26(40)36-15-29(16-36,23-20(32)10-17(30)12-34-23)25(39)37-13-18(44(41,42)22-7-5-4-6-19(22)31)11-21(37)24(38)35-28(14-33)8-9-28/h4-7,10,12,18,21H,8-9,11,13,15-16H2,1-3H3,(H,35,38)/t18-,21+/m1/s1
InChIKeyJUBWOHMBYIZWKV-NQIIRXRSSA-N
MW666.56 g/mol
LogP3.63
Rot. Bonds6

About 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

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 (PubChem CID 71679556) has the molecular formula C29H30Cl2FN5O6S and a molecular weight of 666.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71679556
Molecular FormulaC29H30Cl2FN5O6S
Molecular Weight666.56 g/mol
Exact Mass665.13
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Cl)cc2F)C1
InChIInChI=1S/C29H30Cl2FN5O6S/c1-27(2,3)43-26(40)36-15-29(16-36,23-20(32)10-17(30)12-34-23)25(39)37-13-18(44(41,42)22-7-5-4-6-19(22)31)11-21(37)24(38)35-28(14-33)8-9-28/h4-7,10,12,18,21H,8-9,11,13,15-16H2,1-3H3,(H,35,38)/t18-,21+/m1/s1
InChIKeyJUBWOHMBYIZWKV-NQIIRXRSSA-N
XLogP3.63
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Cl)cc2F)C1.
What is the InChIKey of 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?
The InChIKey is JUBWOHMBYIZWKV-NQIIRXRSSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O6S/c1-27(2,3)43-26(40)36-15-29(16-36,23-20(32)10-17(30)12-34-23)25(39)37-13-18(44(41,42)22-7-5-4-6-19(22)31)11-21(37)24(38)35-28(14-33)8-9-28/h4-7,10,12,18,21H,8-9,11,13,15-16H2,1-3H3,(H,35,38)/t18-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71679556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).