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-propan-2-ylindazole-3-carbonitrile

C24H25ClFN9O — CID 155673170

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-propan-2-ylindazole-3-carbonitrile
SMILESCC(C)n1nc2ccc(-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/C24H25ClFN9O/c1-10(2)35-17(8-27)18-14(33-35)5-4-12(19(18)25)21-22-23(32-31-21)30-24(15(9-36)29-22)34-11-3-6-16(34)20(26)13(28)7-11/h4-5,10-11,13,16,20,36H,3,6-7,9,28H2,1-2H3,(H,30,31,32)/t11-,13-,16+,20-/m0/s1
InChIKeyGCJJXFQGFKWQQR-KLNWDSFVSA-N
MW509.98 g/mol
LogP3.37
Rot. Bonds4

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-propan-2-ylindazole-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-propan-2-ylindazole-3-carbonitrile (PubChem CID 155673170) has the molecular formula C24H25ClFN9O and a molecular weight of 509.98 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-propan-2-ylindazole-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-propan-2-ylindazole-3-carbonitrile
PubChem CID155673170
Molecular FormulaC24H25ClFN9O
Molecular Weight509.98 g/mol
Exact Mass509.19
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-propan-2-ylindazole-3-carbonitrile
SMILESCC(C)n1nc2ccc(-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/C24H25ClFN9O/c1-10(2)35-17(8-27)18-14(33-35)5-4-12(19(18)25)21-22-23(32-31-21)30-24(15(9-36)29-22)34-11-3-6-16(34)20(26)13(28)7-11/h4-5,10-11,13,16,20,36H,3,6-7,9,28H2,1-2H3,(H,30,31,32)/t11-,13-,16+,20-/m0/s1
InChIKeyGCJJXFQGFKWQQR-KLNWDSFVSA-N
XLogP3.37
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 53.37
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-propan-2-ylindazole-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-propan-2-ylindazole-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-propan-2-ylindazole-3-carbonitrile (CID 155673170) 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-propan-2-ylindazole-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-propan-2-ylindazole-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-propan-2-ylindazole-3-carbonitrile is CC(C)n1nc2ccc(-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-propan-2-ylindazole-3-carbonitrile?
The InChIKey is GCJJXFQGFKWQQR-KLNWDSFVSA-N. The full InChI is InChI=1S/C24H25ClFN9O/c1-10(2)35-17(8-27)18-14(33-35)5-4-12(19(18)25)21-22-23(32-31-21)30-24(15(9-36)29-22)34-11-3-6-16(34)20(26)13(28)7-11/h4-5,10-11,13,16,20,36H,3,6-7,9,28H2,1-2H3,(H,30,31,32)/t11-,13-,16+,20-/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-propan-2-ylindazole-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-propan-2-ylindazole-3-carbonitrile has a molecular weight of 509.98 g/mol, XLogP of 3.37, 4 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-propan-2-ylindazole-3-carbonitrile is sourced from PubChem (CID 155673170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).