[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C28H24F3N7O — CID 164851018

IUPAC[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H24F3N7O/c29-20-6-2-1-5-18(20)28(14-32)17-9-11-38(13-19(17)28)22-12-34-25-24(36-37-26(25)35-22)16-7-8-21(39-27(30)31)23-15(16)4-3-10-33-23/h1-8,10,12,17,19,27H,9,11,13-14,32H2,(H,35,36,37)/t17-,19+,28-/m1/s1
InChIKeySPKHCHHVTFPOIA-JHUILQHCSA-N
MW531.54 g/mol
LogP4.66
Rot. Bonds6

About [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164851018) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164851018
Molecular FormulaC28H24F3N7O
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H24F3N7O/c29-20-6-2-1-5-18(20)28(14-32)17-9-11-38(13-19(17)28)22-12-34-25-24(36-37-26(25)35-22)16-7-8-21(39-27(30)31)23-15(16)4-3-10-33-23/h1-8,10,12,17,19,27H,9,11,13-14,32H2,(H,35,36,37)/t17-,19+,28-/m1/s1
InChIKeySPKHCHHVTFPOIA-JHUILQHCSA-N
XLogP4.66
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Related Compounds

4-[6-[4-(6,6-Difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 142464375
US11312719, Example 33
CID 146651081
US11312719, Example 34
CID 156246674
3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691629
[4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 146641705
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,2,4]triazolo[1,5-a]pyridin-7-yl)quinazolin-2-amine
CID 163290737
US20240109900, Example 154
CID 164850776
US20240109900, Example 146
CID 164850779
US20240109900, Example 126
CID 164850802
US20240109900, Example 138
CID 164850805
US20240109900, Example 144
CID 164850822
US20240109900, Example 164
CID 164850913

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164851018) is [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is SPKHCHHVTFPOIA-JHUILQHCSA-N. The full InChI is InChI=1S/C28H24F3N7O/c29-20-6-2-1-5-18(20)28(14-32)17-9-11-38(13-19(17)28)22-12-34-25-24(36-37-26(25)35-22)16-7-8-21(39-27(30)31)23-15(16)4-3-10-33-23/h1-8,10,12,17,19,27H,9,11,13-14,32H2,(H,35,36,37)/t17-,19+,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 531.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-3-[3-[8-(difluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164851018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).