methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C19H17ClFN5O3S — CID 118885002

About methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 118885002) has the molecular formula C19H17ClFN5O3S and a molecular weight of 449.90 g/mol. Its IUPAC name is methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
• PubChem CID: 118885002
• Molecular Formula: C19H17ClFN5O3S
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.07
• IUPAC Name: methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
• SMILES: COC(=O)[C@]12CC1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cnc1F)N=C(N)S2
• InChI: InChI=1S/C19H17ClFN5O3S/c1-18(13-6-19(13,16(28)29-2)30-17(22)26-18)11-5-10(8-24-14(11)21)25-15(27)12-4-3-9(20)7-23-12/h3-5,7-8,13H,6H2,1-2H3,(H2,22,26)(H,25,27)/t13?,18-,19+/m1/s1
• InChIKey: OABGDKVIDCUPJB-ZOIVMXBYSA-N
• XLogP: 2.73
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The IUPAC name of methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 118885002) is methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12CC1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cnc1F)N=C(N)S2.

What is the InChIKey of methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The InChIKey is OABGDKVIDCUPJB-ZOIVMXBYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S/c1-18(13-6-19(13,16(28)29-2)30-17(22)26-18)11-5-10(8-24-14(11)21)25-15(27)12-4-3-9(20)7-23-12/h3-5,7-8,13H,6H2,1-2H3,(H2,22,26)(H,25,27)/t13?,18-,19+/m1/s1.

What are the key properties of methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 449.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 118885002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).