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

C26H24F2N8O — CID 164850788

IUPAC[(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C26H24F2N8O/c1-13-9-19(35-37-13)26(12-29)17-6-8-36(11-18(17)26)20-10-31-23-22(33-34-25(23)32-20)15-4-5-16(24(27)28)21-14(15)3-2-7-30-21/h2-5,7,9-10,17-18,24H,6,8,11-12,29H2,1H3,(H,32,33,34)/t17-,18+,26+/m1/s1
InChIKeyOVOCXLPPQYWKIO-ZENTWMBTSA-N
MW502.53 g/mol
LogP4.15
Rot. Bonds5

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

[(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850788) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850788
Molecular FormulaC26H24F2N8O
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name[(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C26H24F2N8O/c1-13-9-19(35-37-13)26(12-29)17-6-8-36(11-18(17)26)20-10-31-23-22(33-34-25(23)32-20)15-4-5-16(24(27)28)21-14(15)3-2-7-30-21/h2-5,7,9-10,17-18,24H,6,8,11-12,29H2,1H3,(H,32,33,34)/t17-,18+,26+/m1/s1
InChIKeyOVOCXLPPQYWKIO-ZENTWMBTSA-N
XLogP4.15
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-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)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850788) is [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(C(F)F)c7ncccc67)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is OVOCXLPPQYWKIO-ZENTWMBTSA-N. The full InChI is InChI=1S/C26H24F2N8O/c1-13-9-19(35-37-13)26(12-29)17-6-8-36(11-18(17)26)20-10-31-23-22(33-34-25(23)32-20)15-4-5-16(24(27)28)21-14(15)3-2-7-30-21/h2-5,7,9-10,17-18,24H,6,8,11-12,29H2,1H3,(H,32,33,34)/t17-,18+,26+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 502.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-[8-(difluoromethyl)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).