2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

C28H22ClFN6O2 — CID 170760066

IUPAC2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2cc(C#CC3CC3)c3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C28H22ClFN6O2/c1-36-27(25-19(11-31)23(38-17-6-7-17)10-21(29)26(25)30)20(13-33-36)16-8-15(5-4-14-2-3-14)24-18(9-16)22(12-32)34-35-28(24)37/h8-10,13-14,17H,2-3,6-7,12,32H2,1H3,(H,35,37)
InChIKeyHLJBOVMTNRRWHD-UHFFFAOYSA-N
MW528.98 g/mol
LogP4.42
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (PubChem CID 170760066) has the molecular formula C28H22ClFN6O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
PubChem CID170760066
Molecular FormulaC28H22ClFN6O2
Molecular Weight528.98 g/mol
Exact Mass528.15
IUPAC Name2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2cc(C#CC3CC3)c3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C28H22ClFN6O2/c1-36-27(25-19(11-31)23(38-17-6-7-17)10-21(29)26(25)30)20(13-33-36)16-8-15(5-4-14-2-3-14)24-18(9-16)22(12-32)34-35-28(24)37/h8-10,13-14,17H,2-3,6-7,12,32H2,1H3,(H,35,37)
InChIKeyHLJBOVMTNRRWHD-UHFFFAOYSA-N
XLogP4.42
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile with MolForge

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Related Compounds

Mrtx-1719
CID 156151242
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-cyclopropyloxy-3-fluorobenzonitrile
CID 156151190
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile
CID 156151321
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-3-chloro-6-cyclopropyloxybenzonitrile
CID 156151356
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-cyclopropyloxybenzonitrile
CID 156151606
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-methoxybenzonitrile
CID 156151687
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-cyclopropyloxy-4-methylbenzonitrile
CID 156151774
US11479551, Example 16-7
CID 166176128
(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
CID 162421361
US11479551, Example 4-188
CID 166176025
tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 164674988
US20250000854, Example 3
CID 170710967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (CID 170760066) is 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is Cn1ncc(-c2cc(C#CC3CC3)c3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The InChIKey is HLJBOVMTNRRWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O2/c1-36-27(25-19(11-31)23(38-17-6-7-17)10-21(29)26(25)30)20(13-33-36)16-8-15(5-4-14-2-3-14)24-18(9-16)22(12-32)34-35-28(24)37/h8-10,13-14,17H,2-3,6-7,12,32H2,1H3,(H,35,37).
What are the key properties of 2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile has a molecular weight of 528.98 g/mol, XLogP of 4.42, 5 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-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is sourced from PubChem (CID 170760066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).