(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

C22H23ClF3N3O5S — CID 59543744

IUPAC(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H23ClF3N3O5S/c1-12(22(24,25)26)34-14-4-5-18(16(23)8-14)35(32,33)15-9-17(19(30)28-21(11-27)6-7-21)29(10-15)20(31)13-2-3-13/h4-5,8,12-13,15,17H,2-3,6-7,9-10H2,1H3,(H,28,30)/t12-,15+,17+/m0/s1
InChIKeyHWENTYPXIQTUGX-XGWLTEMNSA-N
MW533.96 g/mol
LogP3.00
Rot. Bonds7

About (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 59543744) has the molecular formula C22H23ClF3N3O5S and a molecular weight of 533.96 g/mol. Its IUPAC name is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID59543744
Molecular FormulaC22H23ClF3N3O5S
Molecular Weight533.96 g/mol
Exact Mass533.10
IUPAC Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H23ClF3N3O5S/c1-12(22(24,25)26)34-14-4-5-18(16(23)8-14)35(32,33)15-9-17(19(30)28-21(11-27)6-7-21)29(10-15)20(31)13-2-3-13/h4-5,8,12-13,15,17H,2-3,6-7,9-10H2,1H3,(H,28,30)/t12-,15+,17+/m0/s1
InChIKeyHWENTYPXIQTUGX-XGWLTEMNSA-N
XLogP3.00
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3CC3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HWENTYPXIQTUGX-XGWLTEMNSA-N. The full InChI is InChI=1S/C22H23ClF3N3O5S/c1-12(22(24,25)26)34-14-4-5-18(16(23)8-14)35(32,33)15-9-17(19(30)28-21(11-27)6-7-21)29(10-15)20(31)13-2-3-13/h4-5,8,12-13,15,17H,2-3,6-7,9-10H2,1H3,(H,28,30)/t12-,15+,17+/m0/s1.
What are the key properties of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 533.96 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).