(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

C25H32F2N2O3 — CID 59423819

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC(C)C)ccc21
InChIInChI=1S/C25H32F2N2O3/c1-4-7-31-25-13-23(21-12-19(32-15(2)3)5-6-20(21)25)29-14-24(30)22(28)10-16-8-17(26)11-18(27)9-16/h4-6,8-9,11-12,15,22-25,29-30H,1,7,10,13-14,28H2,2-3H3/t22-,23-,24+,25+/m0/s1
InChIKeyFHRYYVWWDGYGSB-CXSMSNRLSA-N
MW446.54 g/mol
LogP3.96
Rot. Bonds11

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (PubChem CID 59423819) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
PubChem CID59423819
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC(C)C)ccc21
InChIInChI=1S/C25H32F2N2O3/c1-4-7-31-25-13-23(21-12-19(32-15(2)3)5-6-20(21)25)29-14-24(30)22(28)10-16-8-17(26)11-18(27)9-16/h4-6,8-9,11-12,15,22-25,29-30H,1,7,10,13-14,28H2,2-3H3/t22-,23-,24+,25+/m0/s1
InChIKeyFHRYYVWWDGYGSB-CXSMSNRLSA-N
XLogP3.96
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (CID 59423819) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC(C)C)ccc21.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The InChIKey is FHRYYVWWDGYGSB-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-4-7-31-25-13-23(21-12-19(32-15(2)3)5-6-20(21)25)29-14-24(30)22(28)10-16-8-17(26)11-18(27)9-16/h4-6,8-9,11-12,15,22-25,29-30H,1,7,10,13-14,28H2,2-3H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol has a molecular weight of 446.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-6-propan-2-yloxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is sourced from PubChem (CID 59423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).