(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C29H30F3N3O5S — CID 130366578

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C)c1
InChIInChI=1S/C29H30F3N3O5S/c1-3-40-23-7-5-4-6-21(23)19-8-9-24(18(2)14-19)41(38,39)20-15-22(25(36)34-27(17-33)10-11-27)35(16-20)26(37)28(12-13-28)29(30,31)32/h4-9,14,20,22H,3,10-13,15-16H2,1-2H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyVPZXTJHUDTYTCY-IRLDBZIGSA-N
MW589.64 g/mol
LogP4.32
Rot. Bonds8

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366578) has the molecular formula C29H30F3N3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366578
Molecular FormulaC29H30F3N3O5S
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C)c1
InChIInChI=1S/C29H30F3N3O5S/c1-3-40-23-7-5-4-6-21(23)19-8-9-24(18(2)14-19)41(38,39)20-15-22(25(36)34-27(17-33)10-11-27)35(16-20)26(37)28(12-13-28)29(30,31)32/h4-9,14,20,22H,3,10-13,15-16H2,1-2H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyVPZXTJHUDTYTCY-IRLDBZIGSA-N
XLogP4.32
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366578) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C)c1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VPZXTJHUDTYTCY-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H30F3N3O5S/c1-3-40-23-7-5-4-6-21(23)19-8-9-24(18(2)14-19)41(38,39)20-15-22(25(36)34-27(17-33)10-11-27)35(16-20)26(37)28(12-13-28)29(30,31)32/h4-9,14,20,22H,3,10-13,15-16H2,1-2H3,(H,34,36)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).