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

C24H25ClFN9 — CID 150085320

IUPAC5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile
SMILESCc1nc2c(-c3ccc4nn(C(C)C)c(C#N)c4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C24H25ClFN9/c1-10(2)35-17(9-27)18-15(33-35)6-5-13(19(18)25)21-22-23(32-31-21)30-24(11(3)29-22)34-12-4-7-16(34)20(26)14(28)8-12/h5-6,10,12,14,16,20H,4,7-8,28H2,1-3H3,(H,30,31,32)/t12-,14-,16+,20-/m0/s1
InChIKeyDSCKYACFKBLSBM-APDCYYIMSA-N
MW493.98 g/mol
LogP4.19
Rot. Bonds3

About 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile (PubChem CID 150085320) has the molecular formula C24H25ClFN9 and a molecular weight of 493.98 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-methyl-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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile
PubChem CID150085320
Molecular FormulaC24H25ClFN9
Molecular Weight493.98 g/mol
Exact Mass493.19
IUPAC Name5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile
SMILESCc1nc2c(-c3ccc4nn(C(C)C)c(C#N)c4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C24H25ClFN9/c1-10(2)35-17(9-27)18-15(33-35)6-5-13(19(18)25)21-22-23(32-31-21)30-24(11(3)29-22)34-12-4-7-16(34)20(26)14(28)8-12/h5-6,10,12,14,16,20H,4,7-8,28H2,1-3H3,(H,30,31,32)/t12-,14-,16+,20-/m0/s1
InChIKeyDSCKYACFKBLSBM-APDCYYIMSA-N
XLogP4.19
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Shp2-IN-27
CID 156245410
[6-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 156641656
[6-[(2S,4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 156641681
4-N-[6-chloro-3-(1H-indazol-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclohexane-1,4-diamine
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6-chloro-3-(1H-indazol-5-yl)-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine
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6-chloro-3-(1H-indazol-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 155560487
6-(1H-indazol-5-yl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71525899
3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980290
US11466016, Example 30
CID 150867850
US11466016, Example 12
CID 152444603
US11466016, Example 64
CID 152444604
US11466016, Example 33
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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-methyl-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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile (CID 150085320) is 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-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-methyl-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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile is Cc1nc2c(-c3ccc4nn(C(C)C)c(C#N)c4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2.
What is the InChIKey of 5-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile?
The InChIKey is DSCKYACFKBLSBM-APDCYYIMSA-N. The full InChI is InChI=1S/C24H25ClFN9/c1-10(2)35-17(9-27)18-15(33-35)6-5-13(19(18)25)21-22-23(32-31-21)30-24(11(3)29-22)34-12-4-7-16(34)20(26)14(28)8-12/h5-6,10,12,14,16,20H,4,7-8,28H2,1-3H3,(H,30,31,32)/t12-,14-,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-methyl-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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile has a molecular weight of 493.98 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-propan-2-ylindazole-3-carbonitrile is sourced from PubChem (CID 150085320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).