6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one

C26H22ClFN8O — CID 170430884

IUPAC6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)[nH]ncc6c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H22ClFN8O/c27-21-14(6-5-13-15(21)9-31-35-25(13)37)22-23-24(34-33-22)32-20(10-30-23)36-8-7-16-18(11-36)26(16,12-29)17-3-1-2-4-19(17)28/h1-6,9-10,16,18H,7-8,11-12,29H2,(H,35,37)(H,32,33,34)/t16-,18+,26-/m1/s1
InChIKeyFQSLXRDZCVPTGE-NWJQHBQLSA-N
MW516.97 g/mol
LogP3.40
Rot. Bonds4

About 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one

6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one (PubChem CID 170430884) has the molecular formula C26H22ClFN8O and a molecular weight of 516.97 g/mol. Its IUPAC name is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one
PubChem CID170430884
Molecular FormulaC26H22ClFN8O
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)[nH]ncc6c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H22ClFN8O/c27-21-14(6-5-13-15(21)9-31-35-25(13)37)22-23-24(34-33-22)32-20(10-30-23)36-8-7-16-18(11-36)26(16,12-29)17-3-1-2-4-19(17)28/h1-6,9-10,16,18H,7-8,11-12,29H2,(H,35,37)(H,32,33,34)/t16-,18+,26-/m1/s1
InChIKeyFQSLXRDZCVPTGE-NWJQHBQLSA-N
XLogP3.40
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one?
The IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one (CID 170430884) is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one.
What is the SMILES notation for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one?
The canonical SMILES for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)[nH]ncc6c5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one?
The InChIKey is FQSLXRDZCVPTGE-NWJQHBQLSA-N. The full InChI is InChI=1S/C26H22ClFN8O/c27-21-14(6-5-13-15(21)9-31-35-25(13)37)22-23-24(34-33-22)32-20(10-30-23)36-8-7-16-18(11-36)26(16,12-29)17-3-1-2-4-19(17)28/h1-6,9-10,16,18H,7-8,11-12,29H2,(H,35,37)(H,32,33,34)/t16-,18+,26-/m1/s1.
What are the key properties of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one?
6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one has a molecular weight of 516.97 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloro-2H-phthalazin-1-one is sourced from PubChem (CID 170430884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).