5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one

C16H9Cl2F5N2O2 — CID 121386292

IUPAC5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
SMILESO=C1N(Cc2cncc(Cl)c2)c2ccc(Cl)c(C(O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C16H9Cl2F5N2O2/c17-8-3-7(4-24-5-8)6-25-10-2-1-9(18)11(13(26)16(21,22)23)12(10)15(19,20)14(25)27/h1-5,13,26H,6H2
InChIKeyCLGQHZGZVGAXJY-UHFFFAOYSA-N
MW427.16 g/mol
LogP4.62
Rot. Bonds3

About 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one

5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one (PubChem CID 121386292) has the molecular formula C16H9Cl2F5N2O2 and a molecular weight of 427.16 g/mol. Its IUPAC name is 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
PubChem CID121386292
Molecular FormulaC16H9Cl2F5N2O2
Molecular Weight427.16 g/mol
Exact Mass426.00
IUPAC Name5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
SMILESO=C1N(Cc2cncc(Cl)c2)c2ccc(Cl)c(C(O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C16H9Cl2F5N2O2/c17-8-3-7(4-24-5-8)6-25-10-2-1-9(18)11(13(26)16(21,22)23)12(10)15(19,20)14(25)27/h1-5,13,26H,6H2
InChIKeyCLGQHZGZVGAXJY-UHFFFAOYSA-N
XLogP4.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 121361899
3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 121361860
1-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361851
1-[(6-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361823
1-[(4-chloro-3-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one
CID 121362034
1-[(2-chloro-4-pyridinyl)methyl]-4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoroindol-2-one
CID 121362184
[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate
CID 121362100
3,3-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]-4-[(1R)-1-hydroxyethyl]indol-2-one
CID 121362144
(1R)-1-(2-chloro-6-fluorophenyl)-2,2,2-trifluoroethanol
CID 130512088
4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
CID 123818976
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
CID 121362070
1-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361825

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one?
The IUPAC name of 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one (CID 121386292) is 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one.
What is the SMILES notation for 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one?
The canonical SMILES for 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one is O=C1N(Cc2cncc(Cl)c2)c2ccc(Cl)c(C(O)C(F)(F)F)c2C1(F)F.
What is the InChIKey of 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one?
The InChIKey is CLGQHZGZVGAXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F5N2O2/c17-8-3-7(4-24-5-8)6-25-10-2-1-9(18)11(13(26)16(21,22)23)12(10)15(19,20)14(25)27/h1-5,13,26H,6H2.
What are the key properties of 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one?
5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one has a molecular weight of 427.16 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one is sourced from PubChem (CID 121386292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).