(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C28H25BrClF4N5O6S — CID 71661442

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(C=O)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C28H25BrClF4N5O6S/c1-15(28(32,33)34)45-17-2-3-22(19(30)7-17)46(43,44)18-8-21(24(41)37-26(11-35)4-5-26)39(10-18)25(42)27(12-38(13-27)14-40)23-20(31)6-16(29)9-36-23/h2-3,6-7,9,14-15,18,21H,4-5,8,10,12-13H2,1H3,(H,37,41)/t15-,18+,21-/m0/s1
InChIKeyGFHWMPSRNHRLNH-KLHJMIIUSA-N
MW750.95 g/mol
LogP3.29
Rot. Bonds9

About (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71661442) has the molecular formula C28H25BrClF4N5O6S and a molecular weight of 750.95 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71661442
Molecular FormulaC28H25BrClF4N5O6S
Molecular Weight750.95 g/mol
Exact Mass749.03
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(C=O)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C28H25BrClF4N5O6S/c1-15(28(32,33)34)45-17-2-3-22(19(30)7-17)46(43,44)18-8-21(24(41)37-26(11-35)4-5-26)39(10-18)25(42)27(12-38(13-27)14-40)23-20(31)6-16(29)9-36-23/h2-3,6-7,9,14-15,18,21H,4-5,8,10,12-13H2,1H3,(H,37,41)/t15-,18+,21-/m0/s1
InChIKeyGFHWMPSRNHRLNH-KLHJMIIUSA-N
XLogP3.29
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71661442) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(C=O)C3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is GFHWMPSRNHRLNH-KLHJMIIUSA-N. The full InChI is InChI=1S/C28H25BrClF4N5O6S/c1-15(28(32,33)34)45-17-2-3-22(19(30)7-17)46(43,44)18-8-21(24(41)37-26(11-35)4-5-26)39(10-18)25(42)27(12-38(13-27)14-40)23-20(31)6-16(29)9-36-23/h2-3,6-7,9,14-15,18,21H,4-5,8,10,12-13H2,1H3,(H,37,41)/t15-,18+,21-/m0/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 750.95 g/mol, XLogP of 3.29, 9 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-3-fluoro-2-pyridinyl)-1-formylazetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).