(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C29H23Cl3FN5O4S — CID 73297055

IUPAC(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C29H23Cl3FN5O4S/c30-18-11-21(33)25(36-13-18)29(6-7-29)27(40)38-14-19(12-22(38)26(39)37-28(15-34)4-5-28)43(41,42)23-2-1-16(9-20(23)31)17-3-8-35-24(32)10-17/h1-3,8-11,13,19,22H,4-7,12,14H2,(H,37,39)/t19-,22+/m1/s1
InChIKeyGAJNSRVTRDPQFO-KNQAVFIVSA-N
MW662.96 g/mol
LogP4.89
Rot. Bonds7

About (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73297055) has the molecular formula C29H23Cl3FN5O4S and a molecular weight of 662.96 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73297055
Molecular FormulaC29H23Cl3FN5O4S
Molecular Weight662.96 g/mol
Exact Mass661.05
IUPAC Name(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C29H23Cl3FN5O4S/c30-18-11-21(33)25(36-13-18)29(6-7-29)27(40)38-14-19(12-22(38)26(39)37-28(15-34)4-5-28)43(41,42)23-2-1-16(9-20(23)31)17-3-8-35-24(32)10-17/h1-3,8-11,13,19,22H,4-7,12,14H2,(H,37,39)/t19-,22+/m1/s1
InChIKeyGAJNSRVTRDPQFO-KNQAVFIVSA-N
XLogP4.89
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73297055) is (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is GAJNSRVTRDPQFO-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H23Cl3FN5O4S/c30-18-11-21(33)25(36-13-18)29(6-7-29)27(40)38-14-19(12-22(38)26(39)37-28(15-34)4-5-28)43(41,42)23-2-1-16(9-20(23)31)17-3-8-35-24(32)10-17/h1-3,8-11,13,19,22H,4-7,12,14H2,(H,37,39)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 662.96 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73297055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).