2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C23H16F2N6OS — CID 165403841

IUPAC2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C23H16F2N6OS/c1-31-20(21-15(8-26)12-4-2-3-5-18(12)33-21)16(10-28-31)11-6-13-17(9-27)29-30-23(32)19(13)14(7-11)22(24)25/h2-7,10,22H,9,27H2,1H3,(H,30,32)
InChIKeyRSTICELGAGSITL-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.47
Rot. Bonds4

About 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 165403841) has the molecular formula C23H16F2N6OS and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID165403841
Molecular FormulaC23H16F2N6OS
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C23H16F2N6OS/c1-31-20(21-15(8-26)12-4-2-3-5-18(12)33-21)16(10-28-31)11-6-13-17(9-27)29-30-23(32)19(13)14(7-11)22(24)25/h2-7,10,22H,9,27H2,1H3,(H,30,32)
InChIKeyRSTICELGAGSITL-UHFFFAOYSA-N
XLogP4.47
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 165403841) is 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is Cn1ncc(-c2cc(C(F)F)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is RSTICELGAGSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6OS/c1-31-20(21-15(8-26)12-4-2-3-5-18(12)33-21)16(10-28-31)11-6-13-17(9-27)29-30-23(32)19(13)14(7-11)22(24)25/h2-7,10,22H,9,27H2,1H3,(H,30,32).
What are the key properties of 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 462.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 165403841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).