(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C26H29ClF3N5O5S — CID 59543647

IUPAC(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)n(C2CCOCC2)n1
InChIInChI=1S/C26H29ClF3N5O5S/c1-16-10-23(35(33-16)17-4-8-39-9-5-17)34-13-19(12-21(34)24(36)32-25(14-31)6-7-25)41(37,38)22-3-2-18(11-20(22)27)40-15-26(28,29)30/h2-3,10-11,17,19,21H,4-9,12-13,15H2,1H3,(H,32,36)/t19-,21-/m1/s1
InChIKeyVYDGFPZBDWQONE-TZIWHRDSSA-N
MW616.06 g/mol
LogP3.73
Rot. Bonds8

About (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide

(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59543647) has the molecular formula C26H29ClF3N5O5S and a molecular weight of 616.06 g/mol. Its IUPAC name is (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID59543647
Molecular FormulaC26H29ClF3N5O5S
Molecular Weight616.06 g/mol
Exact Mass615.15
IUPAC Name(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)n(C2CCOCC2)n1
InChIInChI=1S/C26H29ClF3N5O5S/c1-16-10-23(35(33-16)17-4-8-39-9-5-17)34-13-19(12-21(34)24(36)32-25(14-31)6-7-25)41(37,38)22-3-2-18(11-20(22)27)40-15-26(28,29)30/h2-3,10-11,17,19,21H,4-9,12-13,15H2,1H3,(H,32,36)/t19-,21-/m1/s1
InChIKeyVYDGFPZBDWQONE-TZIWHRDSSA-N
XLogP3.73
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.06
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 59543647) is (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)n(C2CCOCC2)n1.
What is the InChIKey of (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VYDGFPZBDWQONE-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H29ClF3N5O5S/c1-16-10-23(35(33-16)17-4-8-39-9-5-17)34-13-19(12-21(34)24(36)32-25(14-31)6-7-25)41(37,38)22-3-2-18(11-20(22)27)40-15-26(28,29)30/h2-3,10-11,17,19,21H,4-9,12-13,15H2,1H3,(H,32,36)/t19-,21-/m1/s1.
What are the key properties of (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 616.06 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).