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

C25H23BrClFN4O5S — CID 73296436

IUPAC(2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C25H23BrClFN4O5S/c1-37-15-2-3-20(17(27)9-15)38(35,36)16-10-19(22(33)31-24(13-29)4-5-24)32(12-16)23(34)25(6-7-25)21-18(28)8-14(26)11-30-21/h2-3,8-9,11,16,19H,4-7,10,12H2,1H3,(H,31,33)/t16-,19+/m1/s1
InChIKeyZPOFUECDFORWNJ-APWZRJJASA-N
MW625.90 g/mol
LogP3.29
Rot. Bonds7

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

(2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73296436) has the molecular formula C25H23BrClFN4O5S and a molecular weight of 625.90 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73296436
Molecular FormulaC25H23BrClFN4O5S
Molecular Weight625.90 g/mol
Exact Mass624.02
IUPAC Name(2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C25H23BrClFN4O5S/c1-37-15-2-3-20(17(27)9-15)38(35,36)16-10-19(22(33)31-24(13-29)4-5-24)32(12-16)23(34)25(6-7-25)21-18(28)8-14(26)11-30-21/h2-3,8-9,11,16,19H,4-7,10,12H2,1H3,(H,31,33)/t16-,19+/m1/s1
InChIKeyZPOFUECDFORWNJ-APWZRJJASA-N
XLogP3.29
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.90
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)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-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73296436) is (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZPOFUECDFORWNJ-APWZRJJASA-N. The full InChI is InChI=1S/C25H23BrClFN4O5S/c1-37-15-2-3-20(17(27)9-15)38(35,36)16-10-19(22(33)31-24(13-29)4-5-24)32(12-16)23(34)25(6-7-25)21-18(28)8-14(26)11-30-21/h2-3,8-9,11,16,19H,4-7,10,12H2,1H3,(H,31,33)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 625.90 g/mol, XLogP of 3.29, 7 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-bromo-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73296436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).