N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate

C22H26FIN5O5- — CID 86631235

About N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate

N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate (PubChem CID 86631235) has the molecular formula C22H26FIN5O5- and a molecular weight of 586.38 g/mol. Its IUPAC name is N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate
• PubChem CID: 86631235
• Molecular Formula: C22H26FIN5O5-
• Molecular Weight: 586.38 g/mol
• Exact Mass: 586.10
• IUPAC Name: N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate
• SMILES: C[C@H](N(C(=O)[O-])C(C)(C)C)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C22H27FIN5O5/c1-12(29(20(32)33)21(2,3)4)22(34)10-28(11-22)19(31)18-16(9-17(30)27(5)26-18)25-15-7-6-13(24)8-14(15)23/h6-9,12,25,34H,10-11H2,1-5H3,(H,32,33)/p-1/t12-/m0/s1
• InChIKey: HUPBAUVAJKXFNR-LBPRGKRZSA-M
• XLogP: 1.29
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate?

The IUPAC name of N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate (CID 86631235) is N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate.

What is the SMILES notation for N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate?

The canonical SMILES for N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate is C[C@H](N(C(=O)[O-])C(C)(C)C)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(I)cc2F)C1.

What is the InChIKey of N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate?

The InChIKey is HUPBAUVAJKXFNR-LBPRGKRZSA-M. The full InChI is InChI=1S/C22H27FIN5O5/c1-12(29(20(32)33)21(2,3)4)22(34)10-28(11-22)19(31)18-16(9-17(30)27(5)26-18)25-15-7-6-13(24)8-14(15)23/h6-9,12,25,34H,10-11H2,1-5H3,(H,32,33)/p-1/t12-/m0/s1.

What are the key properties of N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate?

N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate has a molecular weight of 586.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 86631235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).