[(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

C19H21F3N3O5P — CID 71735290

About [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

[(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 71735290) has the molecular formula C19H21F3N3O5P and a molecular weight of 459.36 g/mol. Its IUPAC name is [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
• PubChem CID: 71735290
• Molecular Formula: C19H21F3N3O5P
• Molecular Weight: 459.36 g/mol
• Exact Mass: 459.12
• IUPAC Name: [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
• SMILES: NC1(c2ccc(-c3ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(F)F)cc3)cn2)CC1
• InChI: InChI=1S/C19H21F3N3O5P/c20-9-14(25-18(26)17(21)22)16(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-10-13)19(23)7-8-19/h1-6,10,14,16-17H,7-9,23H2,(H,25,26)(H2,27,28,29)/t14-,16-/m1/s1
• InChIKey: RQFKVJJLNRVROD-GDBMZVCRSA-N
• XLogP: 2.57
• TPSA: 134.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.36
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?

The IUPAC name of [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 71735290) is [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

What is the SMILES notation for [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?

The canonical SMILES for [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is NC1(c2ccc(-c3ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(F)F)cc3)cn2)CC1.

What is the InChIKey of [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?

The InChIKey is RQFKVJJLNRVROD-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H21F3N3O5P/c20-9-14(25-18(26)17(21)22)16(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-10-13)19(23)7-8-19/h1-6,10,14,16-17H,7-9,23H2,(H,25,26)(H2,27,28,29)/t14-,16-/m1/s1.

What are the key properties of [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?

[(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 459.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 71735290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).