1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one

C27H23F2N3O2 — CID 90274758

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)Cc4ccccc4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H23F2N3O2/c1-31-16-21(15-30-31)19-11-12-20(23(28)14-19)17-32-24-10-6-5-9-22(24)27(34,26(32)33)25(29)13-18-7-3-2-4-8-18/h2-12,14-16,25,34H,13,17H2,1H3
InChIKeyLXKBIUXDZLKGRH-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.54
Rot. Bonds6

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one (PubChem CID 90274758) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
PubChem CID90274758
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)Cc4ccccc4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H23F2N3O2/c1-31-16-21(15-30-31)19-11-12-20(23(28)14-19)17-32-24-10-6-5-9-22(24)27(34,26(32)33)25(29)13-18-7-3-2-4-8-18/h2-12,14-16,25,34H,13,17H2,1H3
InChIKeyLXKBIUXDZLKGRH-UHFFFAOYSA-N
XLogP4.54
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one (CID 90274758) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one is Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)Cc4ccccc4)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one?
The InChIKey is LXKBIUXDZLKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-31-16-21(15-30-31)19-11-12-20(23(28)14-19)17-32-24-10-6-5-9-22(24)27(34,26(32)33)25(29)13-18-7-3-2-4-8-18/h2-12,14-16,25,34H,13,17H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one has a molecular weight of 459.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 90274758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).