ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

C27H33ClFN5O6S — CID 71712043

IUPACethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H33ClFN5O6S/c1-2-40-26(37)32-10-5-18(6-11-32)33-12-7-21(33)25(36)34-15-19(14-22(34)24(35)31-27(16-30)8-9-27)41(38,39)23-4-3-17(29)13-20(23)28/h3-4,13,18-19,21-22H,2,5-12,14-15H2,1H3,(H,31,35)/t19-,21?,22+/m1/s1
InChIKeyFJIOHHRIPFKNFG-QOMKKIOMSA-N
MW610.11 g/mol
LogP2.09
Rot. Bonds7

About ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712043) has the molecular formula C27H33ClFN5O6S and a molecular weight of 610.11 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712043
Molecular FormulaC27H33ClFN5O6S
Molecular Weight610.11 g/mol
Exact Mass609.18
IUPAC Nameethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H33ClFN5O6S/c1-2-40-26(37)32-10-5-18(6-11-32)33-12-7-21(33)25(36)34-15-19(14-22(34)24(35)31-27(16-30)8-9-27)41(38,39)23-4-3-17(29)13-20(23)28/h3-4,13,18-19,21-22H,2,5-12,14-15H2,1H3,(H,31,35)/t19-,21?,22+/m1/s1
InChIKeyFJIOHHRIPFKNFG-QOMKKIOMSA-N
XLogP2.09
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.11
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712043) is ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FJIOHHRIPFKNFG-QOMKKIOMSA-N. The full InChI is InChI=1S/C27H33ClFN5O6S/c1-2-40-26(37)32-10-5-18(6-11-32)33-12-7-21(33)25(36)34-15-19(14-22(34)24(35)31-27(16-30)8-9-27)41(38,39)23-4-3-17(29)13-20(23)28/h3-4,13,18-19,21-22H,2,5-12,14-15H2,1H3,(H,31,35)/t19-,21?,22+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 610.11 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).