2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

C22H20F3N3O — CID 118606696

IUPAC2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2cccc(F)c2)C1
InChIInChI=1S/C22H20F3N3O/c1-22(2)10-16-18(17(29)11-22)20(27-14-5-3-4-13(23)9-14)19(28-16)12-6-7-26-15(8-12)21(24)25/h3-9,21,27-28H,10-11H2,1-2H3
InChIKeyHGJLNIIULJDHKL-UHFFFAOYSA-N
MW399.42 g/mol
LogP6.05
Rot. Bonds4

About 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606696) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID118606696
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2cccc(F)c2)C1
InChIInChI=1S/C22H20F3N3O/c1-22(2)10-16-18(17(29)11-22)20(27-14-5-3-4-13(23)9-14)19(28-16)12-6-7-26-15(8-12)21(24)25/h3-9,21,27-28H,10-11H2,1-2H3
InChIKeyHGJLNIIULJDHKL-UHFFFAOYSA-N
XLogP6.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 118606696) is 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2cccc(F)c2)C1.
What is the InChIKey of 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is HGJLNIIULJDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-22(2)10-16-18(17(29)11-22)20(27-14-5-3-4-13(23)9-14)19(28-16)12-6-7-26-15(8-12)21(24)25/h3-9,21,27-28H,10-11H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 399.42 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-pyridinyl]-3-(3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).