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

C19H21F3N3O6P — CID 78164008

IUPAC[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESNC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)COC1
InChIInChI=1S/C19H21F3N3O6P/c20-7-14(25-18(26)17(21)22)16(31-32(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-30-10-19/h1-6,8,14,16-17H,7,9-10,23H2,(H,25,26)(H2,27,28,29)
InChIKeyJVSRXESBLUMWSS-UHFFFAOYSA-N
MW475.36 g/mol
LogP1.80
Rot. Bonds9

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

[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 78164008) has the molecular formula C19H21F3N3O6P and a molecular weight of 475.36 g/mol. Its IUPAC name is [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID78164008
Molecular FormulaC19H21F3N3O6P
Molecular Weight475.36 g/mol
Exact Mass475.11
IUPAC Name[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESNC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)COC1
InChIInChI=1S/C19H21F3N3O6P/c20-7-14(25-18(26)17(21)22)16(31-32(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-30-10-19/h1-6,8,14,16-17H,7,9-10,23H2,(H,25,26)(H2,27,28,29)
InChIKeyJVSRXESBLUMWSS-UHFFFAOYSA-N
XLogP1.80
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 78164008) is [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is NC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)COC1.
What is the InChIKey of [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is JVSRXESBLUMWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N3O6P/c20-7-14(25-18(26)17(21)22)16(31-32(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-30-10-19/h1-6,8,14,16-17H,7,9-10,23H2,(H,25,26)(H2,27,28,29).
What are the key properties of [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 475.36 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 78164008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).