(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C26H23Cl2F3N4O5S — CID 73296294

IUPAC(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C26H23Cl2F3N4O5S/c27-15-1-4-21(33-11-15)25(7-8-25)23(37)35-12-17(10-19(35)22(36)34-24(13-32)5-6-24)41(38,39)20-3-2-16(9-18(20)28)40-14-26(29,30)31/h1-4,9,11,17,19H,5-8,10,12,14H2,(H,34,36)/t17-,19+/m1/s1
InChIKeyDSZHQXBJWZVALW-MJGOQNOKSA-N
MW631.46 g/mol
LogP3.98
Rot. Bonds8

About (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73296294) has the molecular formula C26H23Cl2F3N4O5S and a molecular weight of 631.46 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73296294
Molecular FormulaC26H23Cl2F3N4O5S
Molecular Weight631.46 g/mol
Exact Mass630.07
IUPAC Name(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C26H23Cl2F3N4O5S/c27-15-1-4-21(33-11-15)25(7-8-25)23(37)35-12-17(10-19(35)22(36)34-24(13-32)5-6-24)41(38,39)20-3-2-16(9-18(20)28)40-14-26(29,30)31/h1-4,9,11,17,19H,5-8,10,12,14H2,(H,34,36)/t17-,19+/m1/s1
InChIKeyDSZHQXBJWZVALW-MJGOQNOKSA-N
XLogP3.98
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73296294) is (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is DSZHQXBJWZVALW-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O5S/c27-15-1-4-21(33-11-15)25(7-8-25)23(37)35-12-17(10-19(35)22(36)34-24(13-32)5-6-24)41(38,39)20-3-2-16(9-18(20)28)40-14-26(29,30)31/h1-4,9,11,17,19H,5-8,10,12,14H2,(H,34,36)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 631.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73296294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).