(E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid

C31H35F3IN3O6 — CID 155054587

About (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid

(E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid (PubChem CID 155054587) has the molecular formula C31H35F3IN3O6 and a molecular weight of 729.53 g/mol. Its IUPAC name is (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid
• PubChem CID: 155054587
• Molecular Formula: C31H35F3IN3O6
• Molecular Weight: 729.53 g/mol
• Exact Mass: 729.15
• IUPAC Name: (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid
• SMILES: CCCC(CCC1CC[C@@H](C2(O)CN(C(=O)c3ccc(F)c(F)c3Nc3ccc(I)cc3F)C2)NC1)OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C31H35F3IN3O6/c1-2-3-20(44-27(41)13-12-26(39)40)7-4-18-5-11-25(36-15-18)31(43)16-38(17-31)30(42)21-8-9-22(32)28(34)29(21)37-24-10-6-19(35)14-23(24)33/h6,8-10,12-14,18,20,25,36-37,43H,2-5,7,11,15-17H2,1H3,(H,39,40)/b13-12+/t18?,20?,25-/m0/s1
• InChIKey: GGNFZKIDKRPKQZ-MULGJJNZSA-N
• XLogP: 5.14
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid (CID 155054587) is (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid is CCCC(CCC1CC[C@@H](C2(O)CN(C(=O)c3ccc(F)c(F)c3Nc3ccc(I)cc3F)C2)NC1)OC(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid?

The InChIKey is GGNFZKIDKRPKQZ-MULGJJNZSA-N. The full InChI is InChI=1S/C31H35F3IN3O6/c1-2-3-20(44-27(41)13-12-26(39)40)7-4-18-5-11-25(36-15-18)31(43)16-38(17-31)30(42)21-8-9-22(32)28(34)29(21)37-24-10-6-19(35)14-23(24)33/h6,8-10,12-14,18,20,25,36-37,43H,2-5,7,11,15-17H2,1H3,(H,39,40)/b13-12+/t18?,20?,25-/m0/s1.

What are the key properties of (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid?

(E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 729.53 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[(6S)-6-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-3-yl]hexan-3-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155054587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).