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

C27H22F4N8O — CID 164850822

IUPAC[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ncccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1
InChIKeyFTWOTDOIXIDILY-XJCBTKLQSA-N
MW550.52 g/mol
LogP4.35
Rot. Bonds5

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

[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850822) has the molecular formula C27H22F4N8O and a molecular weight of 550.52 g/mol. Its IUPAC name is [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850822
Molecular FormulaC27H22F4N8O
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Name[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ncccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1
InChIKeyFTWOTDOIXIDILY-XJCBTKLQSA-N
XLogP4.35
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11312719, Example 33
CID 146651081
US11312719, Example 34
CID 156246674
[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
US20240109900, Example 146
CID 164850779
US20240109900, Example 126
CID 164850802
US20240109900, Example 138
CID 164850805
US20240109900, Example 164
CID 164850913
US20240109900, Example 147
CID 164850999
US20240109900, Example 160
CID 164851018
US20240109900, Example 200
CID 164860238
US20240109900, Example 191
CID 164860262
US20240109900, Example 219
CID 164860585

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850822) is [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ncccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(OC(F)(F)F)c6ncccc56)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is FTWOTDOIXIDILY-XJCBTKLQSA-N. The full InChI is InChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1.
What are the key properties of [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 550.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).