(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C24H22BrClFN5O4S — CID 71679559

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1
InChIInChI=1S/C24H22BrClFN5O4S/c25-14-7-17(27)20(30-9-14)24(12-29-13-24)22(34)32-10-15(37(35,36)19-4-2-1-3-16(19)26)8-18(32)21(33)31-23(11-28)5-6-23/h1-4,7,9,15,18,29H,5-6,8,10,12-13H2,(H,31,33)/t15-,18+/m1/s1
InChIKeyNSNODLMCUTYBRZ-QAPCUYQASA-N
MW610.89 g/mol
LogP2.09
Rot. Bonds6

About (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71679559) has the molecular formula C24H22BrClFN5O4S and a molecular weight of 610.89 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71679559
Molecular FormulaC24H22BrClFN5O4S
Molecular Weight610.89 g/mol
Exact Mass609.02
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1
InChIInChI=1S/C24H22BrClFN5O4S/c25-14-7-17(27)20(30-9-14)24(12-29-13-24)22(34)32-10-15(37(35,36)19-4-2-1-3-16(19)26)8-18(32)21(33)31-23(11-28)5-6-23/h1-4,7,9,15,18,29H,5-6,8,10,12-13H2,(H,31,33)/t15-,18+/m1/s1
InChIKeyNSNODLMCUTYBRZ-QAPCUYQASA-N
XLogP2.09
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.89
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71679559) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is NSNODLMCUTYBRZ-QAPCUYQASA-N. The full InChI is InChI=1S/C24H22BrClFN5O4S/c25-14-7-17(27)20(30-9-14)24(12-29-13-24)22(34)32-10-15(37(35,36)19-4-2-1-3-16(19)26)8-18(32)21(33)31-23(11-28)5-6-23/h1-4,7,9,15,18,29H,5-6,8,10,12-13H2,(H,31,33)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 610.89 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)azetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71679559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).