[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate

C20H23F3N3O5P — CID 71735934

IUPAC[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate
SMILESO=C(N[C@H](CF)[C@H](OP(=O)(O)O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(F)F
InChIInChI=1S/C20H23F3N3O5P/c21-10-17(26-20(27)19(22)23)18(31-32(28,29)30)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24H,1-2,9-10H2,(H,26,27)(H2,28,29,30)/t15?,17-,18-/m1/s1
InChIKeyHACMXKYBYRUTED-HSFDIDPMSA-N
MW473.39 g/mol
LogP3.04
Rot. Bonds9

About [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate

[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate (PubChem CID 71735934) has the molecular formula C20H23F3N3O5P and a molecular weight of 473.39 g/mol. Its IUPAC name is [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate
PubChem CID71735934
Molecular FormulaC20H23F3N3O5P
Molecular Weight473.39 g/mol
Exact Mass473.13
IUPAC Name[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate
SMILESO=C(N[C@H](CF)[C@H](OP(=O)(O)O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(F)F
InChIInChI=1S/C20H23F3N3O5P/c21-10-17(26-20(27)19(22)23)18(31-32(28,29)30)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24H,1-2,9-10H2,(H,26,27)(H2,28,29,30)/t15?,17-,18-/m1/s1
InChIKeyHACMXKYBYRUTED-HSFDIDPMSA-N
XLogP3.04
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.04
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)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate (CID 71735934) is [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate is O=C(N[C@H](CF)[C@H](OP(=O)(O)O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(F)F.
What is the InChIKey of [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate?
The InChIKey is HACMXKYBYRUTED-HSFDIDPMSA-N. The full InChI is InChI=1S/C20H23F3N3O5P/c21-10-17(26-20(27)19(22)23)18(31-32(28,29)30)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24H,1-2,9-10H2,(H,26,27)(H2,28,29,30)/t15?,17-,18-/m1/s1.
What are the key properties of [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate?
[(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate has a molecular weight of 473.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propyl] dihydrogen phosphate is sourced from PubChem (CID 71735934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).