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

C26H23F3N8O — CID 164850857

IUPAC[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C26H23F3N8O/c1-13-9-19(36-38-13)25(12-30)16-6-8-37(11-18(16)25)20-10-32-23-22(34-35-24(23)33-20)15-4-5-17(26(27,28)29)21-14(15)3-2-7-31-21/h2-5,7,9-10,16,18H,6,8,11-12,30H2,1H3,(H,33,34,35)/t16-,18+,25+/m1/s1
InChIKeyYACDNSGUVNHIBQ-QDKQFYOWSA-N
MW520.52 g/mol
LogP4.24
Rot. Bonds4

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

[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850857) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850857
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C26H23F3N8O/c1-13-9-19(36-38-13)25(12-30)16-6-8-37(11-18(16)25)20-10-32-23-22(34-35-24(23)33-20)15-4-5-17(26(27,28)29)21-14(15)3-2-7-31-21/h2-5,7,9-10,16,18H,6,8,11-12,30H2,1H3,(H,33,34,35)/t16-,18+,25+/m1/s1
InChIKeyYACDNSGUVNHIBQ-QDKQFYOWSA-N
XLogP4.24
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850857) is [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is YACDNSGUVNHIBQ-QDKQFYOWSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-13-9-19(36-38-13)25(12-30)16-6-8-37(11-18(16)25)20-10-32-23-22(34-35-24(23)33-20)15-4-5-17(26(27,28)29)21-14(15)3-2-7-31-21/h2-5,7,9-10,16,18H,6,8,11-12,30H2,1H3,(H,33,34,35)/t16-,18+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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 520.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-[8-(trifluoromethyl)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 164850857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).