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-ethylindazole-3-carbonitrile

C23H23ClFN9 — CID 155673147

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-ethylindazole-3-carbonitrile
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2c1C#N
InChIInChI=1S/C23H23ClFN9/c1-3-33-16(9-26)17-14(32-33)6-5-12(18(17)24)20-21-22(31-30-20)29-23(10(2)28-21)34-11-4-7-15(34)19(25)13(27)8-11/h5-6,11,13,15,19H,3-4,7-8,27H2,1-2H3,(H,29,30,31)/t11-,13-,15+,19-/m0/s1
InChIKeyBPEQQUAKDRYHDT-SSCSGYHRSA-N
MW479.95 g/mol
LogP3.63
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-ethylindazole-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-ethylindazole-3-carbonitrile (PubChem CID 155673147) has the molecular formula C23H23ClFN9 and a molecular weight of 479.95 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-ethylindazole-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-ethylindazole-3-carbonitrile
PubChem CID155673147
Molecular FormulaC23H23ClFN9
Molecular Weight479.95 g/mol
Exact Mass479.17
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-ethylindazole-3-carbonitrile
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2c1C#N
InChIInChI=1S/C23H23ClFN9/c1-3-33-16(9-26)17-14(32-33)6-5-12(18(17)24)20-21-22(31-30-20)29-23(10(2)28-21)34-11-4-7-15(34)19(25)13(27)8-11/h5-6,11,13,15,19H,3-4,7-8,27H2,1-2H3,(H,29,30,31)/t11-,13-,15+,19-/m0/s1
InChIKeyBPEQQUAKDRYHDT-SSCSGYHRSA-N
XLogP3.63
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.63
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-ethylindazole-3-carbonitrile with MolForge

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Launch Full Analysis

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
CID 155517517
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 145
CID 150085320
US11466016, Example 30
CID 150867850
US11466016, Example 12
CID 152444603
US11466016, Example 64
CID 152444604

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-ethylindazole-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-ethylindazole-3-carbonitrile (CID 155673147) 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-ethylindazole-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-ethylindazole-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-ethylindazole-3-carbonitrile is CCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)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-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-2-ethylindazole-3-carbonitrile?
The InChIKey is BPEQQUAKDRYHDT-SSCSGYHRSA-N. The full InChI is InChI=1S/C23H23ClFN9/c1-3-33-16(9-26)17-14(32-33)6-5-12(18(17)24)20-21-22(31-30-20)29-23(10(2)28-21)34-11-4-7-15(34)19(25)13(27)8-11/h5-6,11,13,15,19H,3-4,7-8,27H2,1-2H3,(H,29,30,31)/t11-,13-,15+,19-/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-ethylindazole-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-ethylindazole-3-carbonitrile has a molecular weight of 479.95 g/mol, XLogP of 3.63, 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-ethylindazole-3-carbonitrile is sourced from PubChem (CID 155673147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).