2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one

C23H18ClFN6O — CID 155553718

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(F)c2)C3)n1
InChIInChI=1S/C23H18ClFN6O/c1-30-21(7-9-27-30)29-23-26-8-6-20(28-23)15-3-4-16-13-31(22(32)17(16)11-15)12-14-2-5-18(24)19(25)10-14/h2-11H,12-13H2,1H3,(H,26,28,29)
InChIKeyZMLUAQUWPDOLDJ-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.57
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one

2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 155553718) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID155553718
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(F)c2)C3)n1
InChIInChI=1S/C23H18ClFN6O/c1-30-21(7-9-27-30)29-23-26-8-6-20(28-23)15-3-4-16-13-31(22(32)17(16)11-15)12-14-2-5-18(24)19(25)10-14/h2-11H,12-13H2,1H3,(H,26,28,29)
InChIKeyZMLUAQUWPDOLDJ-UHFFFAOYSA-N
XLogP4.57
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (CID 155553718) is 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(F)c2)C3)n1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ZMLUAQUWPDOLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-30-21(7-9-27-30)29-23-26-8-6-20(28-23)15-3-4-16-13-31(22(32)17(16)11-15)12-14-2-5-18(24)19(25)10-14/h2-11H,12-13H2,1H3,(H,26,28,29).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 448.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 155553718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).