methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C28H24ClF2N9O5 — CID 66698437

About methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66698437) has the molecular formula C28H24ClF2N9O5 and a molecular weight of 640.01 g/mol. Its IUPAC name is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 66698437
• Molecular Formula: C28H24ClF2N9O5
• Molecular Weight: 640.01 g/mol
• Exact Mass: 639.16
• IUPAC Name: methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(CC(=O)N3CC(F)(F)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C28H24ClF2N9O5/c1-45-27(44)33-19-6-2-16(3-7-19)20-11-22(35-36-26(20)43)21(12-25(42)39-13-28(30,31)14-39)34-24(41)9-4-17-10-18(29)5-8-23(17)40-15-32-37-38-40/h2-11,15,21H,12-14H2,1H3,(H,33,44)(H,34,41)(H,36,43)/b9-4+
• InChIKey: MGOJUXNHIMOUEE-RUDMXATFSA-N
• XLogP: 2.98
• TPSA: 177.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.01
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66698437) is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(CC(=O)N3CC(F)(F)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is MGOJUXNHIMOUEE-RUDMXATFSA-N. The full InChI is InChI=1S/C28H24ClF2N9O5/c1-45-27(44)33-19-6-2-16(3-7-19)20-11-22(35-36-26(20)43)21(12-25(42)39-13-28(30,31)14-39)34-24(41)9-4-17-10-18(29)5-8-23(17)40-15-32-37-38-40/h2-11,15,21H,12-14H2,1H3,(H,33,44)(H,34,41)(H,36,43)/b9-4+.

What are the key properties of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 640.01 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66698437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).