1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one

C16H11ClF4N2O2 — CID 121362184

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one
SMILESO=C1N(Cc2ccnc(Cl)c2)c2cccc(C(O)C(F)F)c2C1(F)F
InChIInChI=1S/C16H11ClF4N2O2/c17-11-6-8(4-5-22-11)7-23-10-3-1-2-9(13(24)14(18)19)12(10)16(20,21)15(23)25/h1-6,13-14,24H,7H2
InChIKeyKYJFFIPESILHKL-UHFFFAOYSA-N
MW374.72 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one

1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one (PubChem CID 121362184) has the molecular formula C16H11ClF4N2O2 and a molecular weight of 374.72 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one
PubChem CID121362184
Molecular FormulaC16H11ClF4N2O2
Molecular Weight374.72 g/mol
Exact Mass374.04
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one
SMILESO=C1N(Cc2ccnc(Cl)c2)c2cccc(C(O)C(F)F)c2C1(F)F
InChIInChI=1S/C16H11ClF4N2O2/c17-11-6-8(4-5-22-11)7-23-10-3-1-2-9(13(24)14(18)19)12(10)16(20,21)15(23)25/h1-6,13-14,24H,7H2
InChIKeyKYJFFIPESILHKL-UHFFFAOYSA-N
XLogP3.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 53.67
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 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one (CID 121362184) is 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one is O=C1N(Cc2ccnc(Cl)c2)c2cccc(C(O)C(F)F)c2C1(F)F.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one?
The InChIKey is KYJFFIPESILHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O2/c17-11-6-8(4-5-22-11)7-23-10-3-1-2-9(13(24)14(18)19)12(10)16(20,21)15(23)25/h1-6,13-14,24H,7H2.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one?
1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one has a molecular weight of 374.72 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one is sourced from PubChem (CID 121362184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).