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8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane

C21H22ClF2N5 — CID 163448968

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)CCC(F)(F)C5)cnc23)c1Cl
InChIInChI=1S/C21H22ClF2N5/c1-13-3-2-4-14(16(13)22)17-18-19(28-27-17)26-15(11-25-18)29-9-7-20(8-10-29)5-6-21(23,24)12-20/h2-4,11H,5-10,12H2,1H3,(H,26,27,28)
InChIKeyBEYUKCWEKWBKTQ-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.39
Rot. Bonds2

About 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane

8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane (PubChem CID 163448968) has the molecular formula C21H22ClF2N5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
PubChem CID163448968
Molecular FormulaC21H22ClF2N5
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)CCC(F)(F)C5)cnc23)c1Cl
InChIInChI=1S/C21H22ClF2N5/c1-13-3-2-4-14(16(13)22)17-18-19(28-27-17)26-15(11-25-18)29-9-7-20(8-10-29)5-6-21(23,24)12-20/h2-4,11H,5-10,12H2,1H3,(H,26,27,28)
InChIKeyBEYUKCWEKWBKTQ-UHFFFAOYSA-N
XLogP5.39
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane (CID 163448968) is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane is Cc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)CCC(F)(F)C5)cnc23)c1Cl.
What is the InChIKey of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?
The InChIKey is BEYUKCWEKWBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5/c1-13-3-2-4-14(16(13)22)17-18-19(28-27-17)26-15(11-25-18)29-9-7-20(8-10-29)5-6-21(23,24)12-20/h2-4,11H,5-10,12H2,1H3,(H,26,27,28).
What are the key properties of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?
8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane has a molecular weight of 417.89 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane is sourced from PubChem (CID 163448968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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