2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

C21H20ClFN4O — CID 71554878

IUPAC2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1ccccc1F)C2=O
InChIInChI=1S/C21H20ClFN4O/c1-26-20(18(22)11-25-26)14-6-7-17-15(8-14)12-27(21(17)28)16(10-24)9-13-4-2-3-5-19(13)23/h2-8,11,16H,9-10,12,24H2,1H3
InChIKeyQECPGSVYPSJBTP-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.41
Rot. Bonds5

About 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71554878) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID71554878
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1ccccc1F)C2=O
InChIInChI=1S/C21H20ClFN4O/c1-26-20(18(22)11-25-26)14-6-7-17-15(8-14)12-27(21(17)28)16(10-24)9-13-4-2-3-5-19(13)23/h2-8,11,16H,9-10,12,24H2,1H3
InChIKeyQECPGSVYPSJBTP-UHFFFAOYSA-N
XLogP3.41
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 71554878) is 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1ccccc1F)C2=O.
What is the InChIKey of 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is QECPGSVYPSJBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-26-20(18(22)11-25-26)14-6-7-17-15(8-14)12-27(21(17)28)16(10-24)9-13-4-2-3-5-19(13)23/h2-8,11,16H,9-10,12,24H2,1H3.
What are the key properties of 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 398.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71554878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).