sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate

C18H20F3N3NaO5P — CID 71735611

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

sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate (PubChem CID 71735611) has the molecular formula C18H20F3N3NaO5P and a molecular weight of 469.33 g/mol. Its IUPAC name is sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate
• PubChem CID: 71735611
• Molecular Formula: C18H20F3N3NaO5P
• Molecular Weight: 469.33 g/mol
• Exact Mass: 469.10
• IUPAC Name: sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate
• SMILES: CC(N)c1ccc(-c2ccc([C@@H](OP(=O)([O-])O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.[Na+]
• InChI: InChI=1S/C18H21F3N3O5P.Na/c1-10(22)14-7-6-13(9-23-14)11-2-4-12(5-3-11)16(29-30(26,27)28)15(8-19)24-18(25)17(20)21;/h2-7,9-10,15-17H,8,22H2,1H3,(H,24,25)(H2,26,27,28);/q;+1/p-1/t10?,15-,16-;/m1./s1
• InChIKey: VSJSIYCEQWWADK-DNFFWATNSA-M
• XLogP: -0.99
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate (CID 71735611) is sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate.

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

The canonical SMILES for sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate is CC(N)c1ccc(-c2ccc([C@@H](OP(=O)([O-])O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.[Na+].

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

The InChIKey is VSJSIYCEQWWADK-DNFFWATNSA-M. The full InChI is InChI=1S/C18H21F3N3O5P.Na/c1-10(22)14-7-6-13(9-23-14)11-2-4-12(5-3-11)16(29-30(26,27)28)15(8-19)24-18(25)17(20)21;/h2-7,9-10,15-17H,8,22H2,1H3,(H,24,25)(H2,26,27,28);/q;+1/p-1/t10?,15-,16-;/m1./s1.

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

sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate has a molecular weight of 469.33 g/mol, XLogP of -0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate is sourced from PubChem (CID 71735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).