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

C24H22FN9 — CID 164860554

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccn6ncnc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H22FN9/c25-18-4-2-1-3-16(18)24(12-26)15-6-7-33(11-17(15)24)20-10-27-22-21(31-32-23(22)30-20)14-5-8-34-19(9-14)28-13-29-34/h1-5,8-10,13,15,17H,6-7,11-12,26H2,(H,30,31,32)/t15-,17+,24-/m1/s1
InChIKeyDSCSMVKKODQIPM-QEEIZYTISA-N
MW455.50 g/mol
LogP2.55
Rot. Bonds4

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860554) has the molecular formula C24H22FN9 and a molecular weight of 455.50 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860554
Molecular FormulaC24H22FN9
Molecular Weight455.50 g/mol
Exact Mass455.20
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccn6ncnc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H22FN9/c25-18-4-2-1-3-16(18)24(12-26)15-6-7-33(11-17(15)24)20-10-27-22-21(31-32-23(22)30-20)14-5-8-34-19(9-14)28-13-29-34/h1-5,8-10,13,15,17H,6-7,11-12,26H2,(H,30,31,32)/t15-,17+,24-/m1/s1
InChIKeyDSCSMVKKODQIPM-QEEIZYTISA-N
XLogP2.55
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860554) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccn6ncnc6c5)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is DSCSMVKKODQIPM-QEEIZYTISA-N. The full InChI is InChI=1S/C24H22FN9/c25-18-4-2-1-3-16(18)24(12-26)15-6-7-33(11-17(15)24)20-10-27-22-21(31-32-23(22)30-20)14-5-8-34-19(9-14)28-13-29-34/h1-5,8-10,13,15,17H,6-7,11-12,26H2,(H,30,31,32)/t15-,17+,24-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 455.50 g/mol, XLogP of 2.55, 4 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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).