2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile

C23H17ClF2N6O2 — CID 170001560

IUPAC2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(O[C@H]2C[C@H]2F)c1C#N
InChIInChI=1S/C23H17ClF2N6O2/c1-32-22(20-13(7-27)18(5-15(24)21(20)26)34-19-6-16(19)25)14(9-29-32)10-2-3-11-12(4-10)17(8-28)30-31-23(11)33/h2-5,9,16,19H,6,8,28H2,1H3,(H,31,33)/t16-,19+/m1/s1
InChIKeySJMBHXPYBYIOIV-APWZRJJASA-N
MW482.88 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile

2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile (PubChem CID 170001560) has the molecular formula C23H17ClF2N6O2 and a molecular weight of 482.88 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
PubChem CID170001560
Molecular FormulaC23H17ClF2N6O2
Molecular Weight482.88 g/mol
Exact Mass482.11
IUPAC Name2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(O[C@H]2C[C@H]2F)c1C#N
InChIInChI=1S/C23H17ClF2N6O2/c1-32-22(20-13(7-27)18(5-15(24)21(20)26)34-19-6-16(19)25)14(9-29-32)10-2-3-11-12(4-10)17(8-28)30-31-23(11)33/h2-5,9,16,19H,6,8,28H2,1H3,(H,31,33)/t16-,19+/m1/s1
InChIKeySJMBHXPYBYIOIV-APWZRJJASA-N
XLogP3.60
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.60
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)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile (CID 170001560) is 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile is Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(O[C@H]2C[C@H]2F)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile?
The InChIKey is SJMBHXPYBYIOIV-APWZRJJASA-N. The full InChI is InChI=1S/C23H17ClF2N6O2/c1-32-22(20-13(7-27)18(5-15(24)21(20)26)34-19-6-16(19)25)14(9-29-32)10-2-3-11-12(4-10)17(8-28)30-31-23(11)33/h2-5,9,16,19H,6,8,28H2,1H3,(H,31,33)/t16-,19+/m1/s1.
What are the key properties of 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile?
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile has a molecular weight of 482.88 g/mol, XLogP of 3.60, 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)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile is sourced from PubChem (CID 170001560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).