8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide

C₂₄H₂₄F₃N₇OS — CID 118866300

About 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide

8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide (PubChem CID 118866300) has the molecular formula C₂₄H₂₄F₃N₇OS and a molecular weight of 515.57 g/mol. Its IUPAC name is 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide
• PubChem CID: 118866300
• Molecular Formula: C₂₄H₂₄F₃N₇OS
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.17
• IUPAC Name: 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide
• SMILES: CC(C)NC(=O)c1cnc2c(Nc3cnc(F)c([C@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2c1
• InChI: InChI=1S/C24H24F3N7OS/c1-11(2)32-20(35)13-6-12-4-5-29-19(17(12)30-9-13)33-14-7-15(18(25)31-10-14)23(3)16-8-24(16,21(26)27)36-22(28)34-23/h4-7,9-11,16,21H,8H2,1-3H3,(H2,28,34)(H,29,33)(H,32,35)/t16-,23-,24-/m0/s1
• InChIKey: DKLYLQWZOUNBQL-ZCWWJEROSA-N
• XLogP: 4.35
• TPSA: 118.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?

The IUPAC name of 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide (CID 118866300) is 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide.

What is the SMILES notation for 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?

The canonical SMILES for 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide is CC(C)NC(=O)c1cnc2c(Nc3cnc(F)c([C@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2c1.

What is the InChIKey of 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?

The InChIKey is DKLYLQWZOUNBQL-ZCWWJEROSA-N. The full InChI is InChI=1S/C24H24F3N7OS/c1-11(2)32-20(35)13-6-12-4-5-29-19(17(12)30-9-13)33-14-7-15(18(25)31-10-14)23(3)16-8-24(16,21(26)27)36-22(28)34-23/h4-7,9-11,16,21H,8H2,1-3H3,(H2,28,34)(H,29,33)(H,32,35)/t16-,23-,24-/m0/s1.

What are the key properties of 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?

8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[(1S,5R,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 118866300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118866300 — identifiers, structure, computed properties (public domain)

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