[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

C19H21F3N3O5P — CID 78164118

IUPAC[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESO=C(NC(CF)C(OP(=O)(O)O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F
InChIInChI=1S/C19H21F3N3O5P/c20-9-16(25-19(26)18(21)22)17(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15/h1-6,10,15-18,23H,7-9H2,(H,25,26)(H2,27,28,29)
InChIKeySGUJYJCJRFAAJB-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.65
Rot. Bonds9

About [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 78164118) has the molecular formula C19H21F3N3O5P and a molecular weight of 459.36 g/mol. Its IUPAC name is [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID78164118
Molecular FormulaC19H21F3N3O5P
Molecular Weight459.36 g/mol
Exact Mass459.12
IUPAC Name[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESO=C(NC(CF)C(OP(=O)(O)O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F
InChIInChI=1S/C19H21F3N3O5P/c20-9-16(25-19(26)18(21)22)17(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15/h1-6,10,15-18,23H,7-9H2,(H,25,26)(H2,27,28,29)
InChIKeySGUJYJCJRFAAJB-UHFFFAOYSA-N
XLogP2.65
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 78164118) is [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is O=C(NC(CF)C(OP(=O)(O)O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F.
What is the InChIKey of [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is SGUJYJCJRFAAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N3O5P/c20-9-16(25-19(26)18(21)22)17(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15/h1-6,10,15-18,23H,7-9H2,(H,25,26)(H2,27,28,29).
What are the key properties of [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 459.36 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(azetidin-2-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 78164118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).