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

C18H21F3N3O5P — CID 78164064

IUPAC[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ccc(-c2ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H21F3N3O5P/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)
InChIKeyIKEXYLNJTOOQIP-UHFFFAOYSA-N
MW447.35 g/mol
LogP2.64
Rot. Bonds9

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

[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 78164064) has the molecular formula C18H21F3N3O5P and a molecular weight of 447.35 g/mol. Its IUPAC name is [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID78164064
Molecular FormulaC18H21F3N3O5P
Molecular Weight447.35 g/mol
Exact Mass447.12
IUPAC Name[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ccc(-c2ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H21F3N3O5P/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)
InChIKeyIKEXYLNJTOOQIP-UHFFFAOYSA-N
XLogP2.64
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.64
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-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 78164064) is [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is CC(N)c1ccc(-c2ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is IKEXYLNJTOOQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N3O5P/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).
What are the key properties of [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 447.35 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 78164064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).