ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

C28H34F3N5O7S — CID 71712178

IUPACethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O7S/c1-2-42-26(39)34-12-7-18(8-13-34)35-14-9-20(35)25(38)36-16-19(15-21(36)24(37)33-27(17-32)10-11-27)44(40,41)23-6-4-3-5-22(23)43-28(29,30)31/h3-6,18-21H,2,7-16H2,1H3,(H,33,37)/t19-,20?,21+/m1/s1
InChIKeyNLJIUYBNDQNIEY-TYVLQRECSA-N
MW641.67 g/mol
LogP2.20
Rot. Bonds8

About ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712178) has the molecular formula C28H34F3N5O7S and a molecular weight of 641.67 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712178
Molecular FormulaC28H34F3N5O7S
Molecular Weight641.67 g/mol
Exact Mass641.21
IUPAC Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O7S/c1-2-42-26(39)34-12-7-18(8-13-34)35-14-9-20(35)25(38)36-16-19(15-21(36)24(37)33-27(17-32)10-11-27)44(40,41)23-6-4-3-5-22(23)43-28(29,30)31/h3-6,18-21H,2,7-16H2,1H3,(H,33,37)/t19-,20?,21+/m1/s1
InChIKeyNLJIUYBNDQNIEY-TYVLQRECSA-N
XLogP2.20
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.67
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
CID 71712112
[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
CID 121281480
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366578
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 66919105
(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
(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583
(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
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712178) is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NLJIUYBNDQNIEY-TYVLQRECSA-N. The full InChI is InChI=1S/C28H34F3N5O7S/c1-2-42-26(39)34-12-7-18(8-13-34)35-14-9-20(35)25(38)36-16-19(15-21(36)24(37)33-27(17-32)10-11-27)44(40,41)23-6-4-3-5-22(23)43-28(29,30)31/h3-6,18-21H,2,7-16H2,1H3,(H,33,37)/t19-,20?,21+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 641.67 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).