[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C26H25FN8O — CID 164850999

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1cc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccnn2c1
InChIInChI=1S/C26H25FN8O/c1-36-15-10-16(21-6-8-30-35(21)12-15)23-24-25(33-32-23)31-22(11-29-24)34-9-7-17-19(13-34)26(17,14-28)18-4-2-3-5-20(18)27/h2-6,8,10-12,17,19H,7,9,13-14,28H2,1H3,(H,31,32,33)/t17-,19+,26-/m1/s1
InChIKeyDCWRXAVWHKONOJ-QKSGUBBWSA-N
MW484.54 g/mol
LogP3.17
Rot. Bonds5

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850999) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-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-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850999
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1cc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccnn2c1
InChIInChI=1S/C26H25FN8O/c1-36-15-10-16(21-6-8-30-35(21)12-15)23-24-25(33-32-23)31-22(11-29-24)34-9-7-17-19(13-34)26(17,14-28)18-4-2-3-5-20(18)27/h2-6,8,10-12,17,19H,7,9,13-14,28H2,1H3,(H,31,32,33)/t17-,19+,26-/m1/s1
InChIKeyDCWRXAVWHKONOJ-QKSGUBBWSA-N
XLogP3.17
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-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-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-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-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850999) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-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-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-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-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is COc1cc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccnn2c1.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is DCWRXAVWHKONOJ-QKSGUBBWSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-36-15-10-16(21-6-8-30-35(21)12-15)23-24-25(33-32-23)31-22(11-29-24)34-9-7-17-19(13-34)26(17,14-28)18-4-2-3-5-20(18)27/h2-6,8,10-12,17,19H,7,9,13-14,28H2,1H3,(H,31,32,33)/t17-,19+,26-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 484.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).