cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol

C10H11BrF2N2O — CID 90401160

IUPACcis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol
SMILESN[C@](CF)(c1cc(Br)cnc1F)[C@H]1C[C@H]1O
InChIInChI=1S/C10H11BrF2N2O/c11-5-1-7(9(13)15-3-5)10(14,4-12)6-2-8(6)16/h1,3,6,8,16H,2,4,14H2/t6-,8+,10-/m0/s1
InChIKeyIZADUJYYABLJEF-IONOHQLYSA-N
MW293.11 g/mol
LogP1.49
Rot. Bonds3

About cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol

cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol (PubChem CID 90401160) has the molecular formula C10H11BrF2N2O and a molecular weight of 293.11 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol
PubChem CID90401160
Molecular FormulaC10H11BrF2N2O
Molecular Weight293.11 g/mol
Exact Mass292.00
IUPAC Namecis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol
SMILESN[C@](CF)(c1cc(Br)cnc1F)[C@H]1C[C@H]1O
InChIInChI=1S/C10H11BrF2N2O/c11-5-1-7(9(13)15-3-5)10(14,4-12)6-2-8(6)16/h1,3,6,8,16H,2,4,14H2/t6-,8+,10-/m0/s1
InChIKeyIZADUJYYABLJEF-IONOHQLYSA-N
XLogP1.49
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol?
The IUPAC name of cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol (CID 90401160) is cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol is N[C@](CF)(c1cc(Br)cnc1F)[C@H]1C[C@H]1O.
What is the InChIKey of cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol?
The InChIKey is IZADUJYYABLJEF-IONOHQLYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O/c11-5-1-7(9(13)15-3-5)10(14,4-12)6-2-8(6)16/h1,3,6,8,16H,2,4,14H2/t6-,8+,10-/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol?
cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol has a molecular weight of 293.11 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol is sourced from PubChem (CID 90401160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).