[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C25H21ClF2N8 — CID 170430411

About [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430411) has the molecular formula C25H21ClF2N8 and a molecular weight of 506.95 g/mol. Its IUPAC name is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• PubChem CID: 170430411
• Molecular Formula: C25H21ClF2N8
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.15
• IUPAC Name: [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5c(F)cccc5F)cnc34)ccc2n1
• InChI: InChI=1S/C25H21ClF2N8/c1-35-8-13-18(34-35)6-5-12(21(13)26)22-23-24(33-32-22)31-19(7-30-23)36-9-14-15(10-36)25(14,11-29)20-16(27)3-2-4-17(20)28/h2-8,14-15H,9-11,29H2,1H3,(H,31,32,33)/t14-,15+,25?
• InChIKey: ZACSBXWLJLJNMD-NECONGCYSA-N
• XLogP: 3.80
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The IUPAC name of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430411) is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

What is the SMILES notation for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The canonical SMILES for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5c(F)cccc5F)cnc34)ccc2n1.

What is the InChIKey of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The InChIKey is ZACSBXWLJLJNMD-NECONGCYSA-N. The full InChI is InChI=1S/C25H21ClF2N8/c1-35-8-13-18(34-35)6-5-12(21(13)26)22-23-24(33-32-22)31-19(7-30-23)36-9-14-15(10-36)25(14,11-29)20-16(27)3-2-4-17(20)28/h2-8,14-15H,9-11,29H2,1H3,(H,31,32,33)/t14-,15+,25?.

What are the key properties of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 506.95 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).