5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile

C22H21ClFN9O — CID 155673150

IUPAC5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1C#N
InChIInChI=1S/C22H21ClFN9O/c1-32-15(7-25)16-12(31-32)4-3-10(17(16)23)19-20-21(30-29-19)28-22(13(8-34)27-20)33-9-2-5-14(33)18(24)11(26)6-9/h3-4,9,11,14,18,34H,2,5-6,8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,18-/m0/s1
InChIKeyRXKDROMOZYKUMQ-FGWRTBPXSA-N
MW481.92 g/mol
LogP2.33
Rot. Bonds3

About 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile

5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile (PubChem CID 155673150) has the molecular formula C22H21ClFN9O and a molecular weight of 481.92 g/mol. Its IUPAC name is 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile
PubChem CID155673150
Molecular FormulaC22H21ClFN9O
Molecular Weight481.92 g/mol
Exact Mass481.15
IUPAC Name5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1C#N
InChIInChI=1S/C22H21ClFN9O/c1-32-15(7-25)16-12(31-32)4-3-10(17(16)23)19-20-21(30-29-19)28-22(13(8-34)27-20)33-9-2-5-14(33)18(24)11(26)6-9/h3-4,9,11,14,18,34H,2,5-6,8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,18-/m0/s1
InChIKeyRXKDROMOZYKUMQ-FGWRTBPXSA-N
XLogP2.33
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile?
The IUPAC name of 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile (CID 155673150) is 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile.
What is the SMILES notation for 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile?
The canonical SMILES for 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile is Cn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1C#N.
What is the InChIKey of 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile?
The InChIKey is RXKDROMOZYKUMQ-FGWRTBPXSA-N. The full InChI is InChI=1S/C22H21ClFN9O/c1-32-15(7-25)16-12(31-32)4-3-10(17(16)23)19-20-21(30-29-19)28-22(13(8-34)27-20)33-9-2-5-14(33)18(24)11(26)6-9/h3-4,9,11,14,18,34H,2,5-6,8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,18-/m0/s1.
What are the key properties of 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile?
5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile has a molecular weight of 481.92 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-methylindazole-3-carbonitrile is sourced from PubChem (CID 155673150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).