3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one

C16H13F3N2O2 — CID 121362144

IUPAC3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one
SMILESC[C@@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(F)c1
InChIInChI=1S/C16H13F3N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m1/s1
InChIKeyZBTZTHWXKIJCKC-SECBINFHSA-N
MW322.29 g/mol
LogP2.91
Rot. Bonds3

About 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one

3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one (PubChem CID 121362144) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one
PubChem CID121362144
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one
SMILESC[C@@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(F)c1
InChIInChI=1S/C16H13F3N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m1/s1
InChIKeyZBTZTHWXKIJCKC-SECBINFHSA-N
XLogP2.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one (CID 121362144) is 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one is C[C@@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(F)c1.
What is the InChIKey of 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one?
The InChIKey is ZBTZTHWXKIJCKC-SECBINFHSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m1/s1.
What are the key properties of 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one?
3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one has a molecular weight of 322.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121362144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).