4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C27H23ClF3N7O — CID 172547140

About 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 172547140) has the molecular formula C27H23ClF3N7O and a molecular weight of 553.98 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• PubChem CID: 172547140
• Molecular Formula: C27H23ClF3N7O
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.16
• IUPAC Name: 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• SMILES: [C-]#[N+]c1c(N2CCC3(CC2)CC3(F)F)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
• InChI: InChI=1S/C27H23ClF3N7O/c1-33-23-20(38-7-5-26(6-8-38)13-27(26,30)31)10-18(28)22(29)21(23)24-17(12-34-37(24)2)14-3-4-15-16(9-14)19(11-32)35-36-25(15)39/h3-4,9-10,12H,5-8,11,13,32H2,2H3,(H,36,39)
• InChIKey: XIBQMILMOCBKNX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The IUPAC name of 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 172547140) is 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The canonical SMILES for 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(N2CCC3(CC2)CC3(F)F)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.

What is the InChIKey of 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The InChIKey is XIBQMILMOCBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O/c1-33-23-20(38-7-5-26(6-8-38)13-27(26,30)31)10-18(28)22(29)21(23)24-17(12-34-37(24)2)14-3-4-15-16(9-14)19(11-32)35-36-25(15)39/h3-4,9-10,12H,5-8,11,13,32H2,2H3,(H,36,39).

What are the key properties of 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 553.98 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 172547140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).