[2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate

C25H25F3IN4O6P — CID 118046435

About [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate

[2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate (PubChem CID 118046435) has the molecular formula C25H25F3IN4O6P and a molecular weight of 692.37 g/mol. Its IUPAC name is [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate
• PubChem CID: 118046435
• Molecular Formula: C25H25F3IN4O6P
• Molecular Weight: 692.37 g/mol
• Exact Mass: 692.05
• IUPAC Name: [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate
• SMILES: Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)NC(COP(=O)(O)O)c2cc(F)cc(I)c2)c(F)c1
• InChI: InChI=1S/C25H25F3IN4O6P/c26-15-5-14(6-16(29)9-15)21(11-39-40(36,37)38)33-25(35)17-3-1-13(8-18(17)27)23-24(30)31-10-20(32-23)12-2-4-22(34)19(28)7-12/h1,3,5-6,8-10,12,19,21-22,34H,2,4,7,11H2,(H2,30,31)(H,33,35)(H2,36,37,38)/t12-,19-,21?,22-/m0/s1
• InChIKey: XKCHHJJKGVLTCM-KTZMLYPZSA-N
• XLogP: 4.16
• TPSA: 167.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate (CID 118046435) is [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate is Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)NC(COP(=O)(O)O)c2cc(F)cc(I)c2)c(F)c1.

What is the InChIKey of [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate?

The InChIKey is XKCHHJJKGVLTCM-KTZMLYPZSA-N. The full InChI is InChI=1S/C25H25F3IN4O6P/c26-15-5-14(6-16(29)9-15)21(11-39-40(36,37)38)33-25(35)17-3-1-13(8-18(17)27)23-24(30)31-10-20(32-23)12-2-4-22(34)19(28)7-12/h1,3,5-6,8-10,12,19,21-22,34H,2,4,7,11H2,(H2,30,31)(H,33,35)(H2,36,37,38)/t12-,19-,21?,22-/m0/s1.

What are the key properties of [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate?

[2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate has a molecular weight of 692.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-fluoro-5-iodophenyl)ethyl] dihydrogen phosphate is sourced from PubChem (CID 118046435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).