(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C28H26BrClF5N5O5S — CID 71679389

IUPAC(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-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(Br)cn3)CN(CC(F)F)C2)CC1
InChIInChI=1S/C28H26BrClF5N5O5S/c29-16-1-4-22(37-9-16)27(13-39(14-27)11-23(31)32)25(42)40-10-18(8-20(40)24(41)38-26(12-36)5-6-26)46(43,44)21-3-2-17(7-19(21)30)45-15-28(33,34)35/h1-4,7,9,18,20,23H,5-6,8,10-11,13-15H2,(H,38,41)/t18-,20+/m1/s1
InChIKeyORVBPDVWWASNIP-QUCCMNQESA-N
MW754.96 g/mol
LogP3.87
Rot. Bonds10

About (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71679389) has the molecular formula C28H26BrClF5N5O5S and a molecular weight of 754.96 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71679389
Molecular FormulaC28H26BrClF5N5O5S
Molecular Weight754.96 g/mol
Exact Mass753.04
IUPAC Name(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-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(Br)cn3)CN(CC(F)F)C2)CC1
InChIInChI=1S/C28H26BrClF5N5O5S/c29-16-1-4-22(37-9-16)27(13-39(14-27)11-23(31)32)25(42)40-10-18(8-20(40)24(41)38-26(12-36)5-6-26)46(43,44)21-3-2-17(7-19(21)30)45-15-28(33,34)35/h1-4,7,9,18,20,23H,5-6,8,10-11,13-15H2,(H,38,41)/t18-,20+/m1/s1
InChIKeyORVBPDVWWASNIP-QUCCMNQESA-N
XLogP3.87
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-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-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71679389) is (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-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-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-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(Br)cn3)CN(CC(F)F)C2)CC1.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ORVBPDVWWASNIP-QUCCMNQESA-N. The full InChI is InChI=1S/C28H26BrClF5N5O5S/c29-16-1-4-22(37-9-16)27(13-39(14-27)11-23(31)32)25(42)40-10-18(8-20(40)24(41)38-26(12-36)5-6-26)46(43,44)21-3-2-17(7-19(21)30)45-15-28(33,34)35/h1-4,7,9,18,20,23H,5-6,8,10-11,13-15H2,(H,38,41)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 754.96 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(5-bromo-2-pyridinyl)-1-(2,2-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71679389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).