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

C25H24BrClFN5O4S — CID 71679560

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C25H24BrClFN5O4S/c1-32-13-25(14-32,21-18(28)8-15(26)10-30-21)23(35)33-11-16(38(36,37)20-5-3-2-4-17(20)27)9-19(33)22(34)31-24(12-29)6-7-24/h2-5,8,10,16,19H,6-7,9,11,13-14H2,1H3,(H,31,34)/t16-,19+/m1/s1
InChIKeyMZKPXTUNCMRSJY-APWZRJJASA-N
MW624.92 g/mol
LogP2.44
Rot. Bonds6

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

(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71679560) has the molecular formula C25H24BrClFN5O4S and a molecular weight of 624.92 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-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)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71679560
Molecular FormulaC25H24BrClFN5O4S
Molecular Weight624.92 g/mol
Exact Mass623.04
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C25H24BrClFN5O4S/c1-32-13-25(14-32,21-18(28)8-15(26)10-30-21)23(35)33-11-16(38(36,37)20-5-3-2-4-17(20)27)9-19(33)22(34)31-24(12-29)6-7-24/h2-5,8,10,16,19H,6-7,9,11,13-14H2,1H3,(H,31,34)/t16-,19+/m1/s1
InChIKeyMZKPXTUNCMRSJY-APWZRJJASA-N
XLogP2.44
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.92
LogP ≤ 52.44
H-Bond Donors ≤ 51
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)-1-methylazetidine-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)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71679560) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-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)-1-methylazetidine-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)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is MZKPXTUNCMRSJY-APWZRJJASA-N. The full InChI is InChI=1S/C25H24BrClFN5O4S/c1-32-13-25(14-32,21-18(28)8-15(26)10-30-21)23(35)33-11-16(38(36,37)20-5-3-2-4-17(20)27)9-19(33)22(34)31-24(12-29)6-7-24/h2-5,8,10,16,19H,6-7,9,11,13-14H2,1H3,(H,31,34)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 624.92 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 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)-1-methylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71679560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).