7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C25H25F2N3O3 — CID 90167257

IUPAC7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(O[C@H]5CCC(F)(F)C[C@@H]5O)c4C3=O)cc2)cn1
InChIInChI=1S/C25H25F2N3O3/c1-29-14-19(12-28-29)17-7-5-16(6-8-17)13-30-15-18-3-2-4-22(23(18)24(30)32)33-21-9-10-25(26,27)11-20(21)31/h2-8,12,14,20-21,31H,9-11,13,15H2,1H3/t20-,21-/m0/s1
InChIKeyFJNUQNZUIWGIRY-SFTDATJTSA-N
MW453.49 g/mol
LogP4.17
Rot. Bonds5

About 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90167257) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID90167257
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(O[C@H]5CCC(F)(F)C[C@@H]5O)c4C3=O)cc2)cn1
InChIInChI=1S/C25H25F2N3O3/c1-29-14-19(12-28-29)17-7-5-16(6-8-17)13-30-15-18-3-2-4-22(23(18)24(30)32)33-21-9-10-25(26,27)11-20(21)31/h2-8,12,14,20-21,31H,9-11,13,15H2,1H3/t20-,21-/m0/s1
InChIKeyFJNUQNZUIWGIRY-SFTDATJTSA-N
XLogP4.17
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 90167257) is 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(O[C@H]5CCC(F)(F)C[C@@H]5O)c4C3=O)cc2)cn1.
What is the InChIKey of 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is FJNUQNZUIWGIRY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-29-14-19(12-28-29)17-7-5-16(6-8-17)13-30-15-18-3-2-4-22(23(18)24(30)32)33-21-9-10-25(26,27)11-20(21)31/h2-8,12,14,20-21,31H,9-11,13,15H2,1H3/t20-,21-/m0/s1.
What are the key properties of 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 453.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-4,4-difluoro-2-hydroxycyclohexyl]oxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).