2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one

C25H26FN3O2 — CID 163382469

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)cn1
InChIInChI=1S/C25H26FN3O2/c1-25(2,31)23(17-8-9-17)29-14-18-10-20(26)11-21(22(18)24(29)30)16-6-4-15(5-7-16)19-12-27-28(3)13-19/h4-7,10-13,17,23,31H,8-9,14H2,1-3H3/t23-/m1/s1
InChIKeyWBWJGOSUIOVQRV-HSZRJFAPSA-N
MW419.50 g/mol
LogP4.40
Rot. Bonds5

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382469) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382469
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)cn1
InChIInChI=1S/C25H26FN3O2/c1-25(2,31)23(17-8-9-17)29-14-18-10-20(26)11-21(22(18)24(29)30)16-6-4-15(5-7-16)19-12-27-28(3)13-19/h4-7,10-13,17,23,31H,8-9,14H2,1-3H3/t23-/m1/s1
InChIKeyWBWJGOSUIOVQRV-HSZRJFAPSA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one (CID 163382469) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)cn1.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is WBWJGOSUIOVQRV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2,31)23(17-8-9-17)29-14-18-10-20(26)11-21(22(18)24(29)30)16-6-4-15(5-7-16)19-12-27-28(3)13-19/h4-7,10-13,17,23,31H,8-9,14H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).