4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one

C25H24F2N8O2 — CID 164850808

IUPAC4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc7c6C(F)(F)C(=O)N7C)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H24F2N8O2/c1-12-8-17(33-37-12)24(11-28)14-6-7-35(10-15(14)24)18-9-29-21-20(31-32-22(21)30-18)13-4-3-5-16-19(13)25(26,27)23(36)34(16)2/h3-5,8-9,14-15H,6-7,10-11,28H2,1-2H3,(H,30,31,32)/t14-,15+,24+/m1/s1
InChIKeyQSLLSRDUFUNQIK-IYPVNNRCSA-N
MW506.52 g/mol
LogP2.74
Rot. Bonds4

About 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one

4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one (PubChem CID 164850808) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one.

Molecular Properties

Compound Name4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one
PubChem CID164850808
Molecular FormulaC25H24F2N8O2
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc7c6C(F)(F)C(=O)N7C)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H24F2N8O2/c1-12-8-17(33-37-12)24(11-28)14-6-7-35(10-15(14)24)18-9-29-21-20(31-32-22(21)30-18)13-4-3-5-16-19(13)25(26,27)23(36)34(16)2/h3-5,8-9,14-15H,6-7,10-11,28H2,1-2H3,(H,30,31,32)/t14-,15+,24+/m1/s1
InChIKeyQSLLSRDUFUNQIK-IYPVNNRCSA-N
XLogP2.74
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one?
The IUPAC name of 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one (CID 164850808) is 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one.
What is the SMILES notation for 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one?
The canonical SMILES for 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc7c6C(F)(F)C(=O)N7C)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one?
The InChIKey is QSLLSRDUFUNQIK-IYPVNNRCSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-12-8-17(33-37-12)24(11-28)14-6-7-35(10-15(14)24)18-9-29-21-20(31-32-22(21)30-18)13-4-3-5-16-19(13)25(26,27)23(36)34(16)2/h3-5,8-9,14-15H,6-7,10-11,28H2,1-2H3,(H,30,31,32)/t14-,15+,24+/m1/s1.
What are the key properties of 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one?
4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one has a molecular weight of 506.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S,6R,7S)-7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3,3-difluoro-1-methylindol-2-one is sourced from PubChem (CID 164850808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).