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

C25H22ClFN8 — CID 170430616

IUPAC[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccc5F)cnc34)ccc2n1
InChIInChI=1S/C25H22ClFN8/c1-34-9-14-19(33-34)7-6-13(21(14)26)22-23-24(32-31-22)30-20(8-29-23)35-10-16-17(11-35)25(16,12-28)15-4-2-3-5-18(15)27/h2-9,16-17H,10-12,28H2,1H3,(H,30,31,32)/t16-,17+,25?
InChIKeyCHUPRAVXLYITLX-BXQQJGBQSA-N
MW488.96 g/mol
LogP3.66
Rot. Bonds4

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

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430616) has the molecular formula C25H22ClFN8 and a molecular weight of 488.96 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID170430616
Molecular FormulaC25H22ClFN8
Molecular Weight488.96 g/mol
Exact Mass488.16
IUPAC Name[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccc5F)cnc34)ccc2n1
InChIInChI=1S/C25H22ClFN8/c1-34-9-14-19(33-34)7-6-13(21(14)26)22-23-24(32-31-22)30-20(8-29-23)35-10-16-17(11-35)25(16,12-28)15-4-2-3-5-18(15)27/h2-9,16-17H,10-12,28H2,1H3,(H,30,31,32)/t16-,17+,25?
InChIKeyCHUPRAVXLYITLX-BXQQJGBQSA-N
XLogP3.66
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430616) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.
What is the SMILES notation for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The canonical SMILES for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-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)c5ccccc5F)cnc34)ccc2n1.
What is the InChIKey of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is CHUPRAVXLYITLX-BXQQJGBQSA-N. The full InChI is InChI=1S/C25H22ClFN8/c1-34-9-14-19(33-34)7-6-13(21(14)26)22-23-24(32-31-22)30-20(8-29-23)35-10-16-17(11-35)25(16,12-28)15-4-2-3-5-18(15)27/h2-9,16-17H,10-12,28H2,1H3,(H,30,31,32)/t16-,17+,25?.
What are the key properties of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 488.96 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).