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

C24H21ClFN9 — CID 170430425

IUPAC[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccc(F)cn5)cnc34)ccc2n1
InChIInChI=1S/C24H21ClFN9/c1-34-8-14-17(33-34)4-3-13(20(14)25)21-22-23(32-31-21)30-19(7-29-22)35-9-15-16(10-35)24(15,11-27)18-5-2-12(26)6-28-18/h2-8,15-16H,9-11,27H2,1H3,(H,30,31,32)/t15-,16+,24?
InChIKeyGWCRUFZUHDJIPD-LZFXEFOOSA-N
MW489.95 g/mol
LogP3.06
Rot. Bonds4

About [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430425) has the molecular formula C24H21ClFN9 and a molecular weight of 489.95 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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID170430425
Molecular FormulaC24H21ClFN9
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccc(F)cn5)cnc34)ccc2n1
InChIInChI=1S/C24H21ClFN9/c1-34-8-14-17(33-34)4-3-13(20(14)25)21-22-23(32-31-21)30-19(7-29-22)35-9-15-16(10-35)24(15,11-27)18-5-2-12(26)6-28-18/h2-8,15-16H,9-11,27H2,1H3,(H,30,31,32)/t15-,16+,24?
InChIKeyGWCRUFZUHDJIPD-LZFXEFOOSA-N
XLogP3.06
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430425) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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)c5ccc(F)cn5)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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is GWCRUFZUHDJIPD-LZFXEFOOSA-N. The full InChI is InChI=1S/C24H21ClFN9/c1-34-8-14-17(33-34)4-3-13(20(14)25)21-22-23(32-31-21)30-19(7-29-22)35-9-15-16(10-35)24(15,11-27)18-5-2-12(26)6-28-18/h2-8,15-16H,9-11,27H2,1H3,(H,30,31,32)/t15-,16+,24?.
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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 489.95 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).