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

C18H21F3N3O5P — CID 71735455

IUPAC[(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ccc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](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)/t10?,15-,16-/m1/s1
InChIKeyIKEXYLNJTOOQIP-VNBFMFOSSA-N
MW447.35 g/mol
LogP2.64
Rot. Bonds9

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

[(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 71735455) has the molecular formula C18H21F3N3O5P and a molecular weight of 447.35 g/mol. Its IUPAC name is [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID71735455
Molecular FormulaC18H21F3N3O5P
Molecular Weight447.35 g/mol
Exact Mass447.12
IUPAC Name[(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ccc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](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)/t10?,15-,16-/m1/s1
InChIKeyIKEXYLNJTOOQIP-VNBFMFOSSA-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 [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 71735455) is [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is CC(N)c1ccc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is IKEXYLNJTOOQIP-VNBFMFOSSA-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)/t10?,15-,16-/m1/s1.
What are the key properties of [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[(1R,2S)-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 [(1R,2S)-1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 71735455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).