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

C28H25F2N7O — CID 164860238

IUPAC[(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccc(F)cc4F)cnc23)c2cccnc12
InChIInChI=1S/C28H25F2N7O/c1-38-22-7-5-17(16-3-2-9-32-24(16)22)25-26-27(36-35-25)34-23(12-33-26)37-10-8-18-20(13-37)28(18,14-31)19-6-4-15(29)11-21(19)30/h2-7,9,11-12,18,20H,8,10,13-14,31H2,1H3,(H,34,35,36)/t18-,20+,28-/m1/s1
InChIKeyQEEXCCQWUPQHLC-JTAARSKYSA-N
MW513.55 g/mol
LogP4.21
Rot. Bonds5

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

[(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860238) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-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,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860238
Molecular FormulaC28H25F2N7O
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name[(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccc(F)cc4F)cnc23)c2cccnc12
InChIInChI=1S/C28H25F2N7O/c1-38-22-7-5-17(16-3-2-9-32-24(16)22)25-26-27(36-35-25)34-23(12-33-26)37-10-8-18-20(13-37)28(18,14-31)19-6-4-15(29)11-21(19)30/h2-7,9,11-12,18,20H,8,10,13-14,31H2,1H3,(H,34,35,36)/t18-,20+,28-/m1/s1
InChIKeyQEEXCCQWUPQHLC-JTAARSKYSA-N
XLogP4.21
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-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,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-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,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860238) is [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-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,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-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,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is COc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccc(F)cc4F)cnc23)c2cccnc12.
What is the InChIKey of [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is QEEXCCQWUPQHLC-JTAARSKYSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-38-22-7-5-17(16-3-2-9-32-24(16)22)25-26-27(36-35-25)34-23(12-33-26)37-10-8-18-20(13-37)28(18,14-31)19-6-4-15(29)11-21(19)30/h2-7,9,11-12,18,20H,8,10,13-14,31H2,1H3,(H,34,35,36)/t18-,20+,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 513.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2,4-difluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).