[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C25H20F2N4O3 — CID 146457539

IUPAC[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cccc4c3OC(F)(F)O4)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H20F2N4O3/c1-14-21-17(10-12-31(14)24(32)16-8-9-19-15(13-16)5-4-11-28-19)22(30(2)29-21)18-6-3-7-20-23(18)34-25(26,27)33-20/h3-9,11,13-14H,10,12H2,1-2H3/t14-/m0/s1
InChIKeyGUITZBBTXVXPHQ-AWEZNQCLSA-N
MW462.46 g/mol
LogP4.72
Rot. Bonds2

About [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 146457539) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID146457539
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cccc4c3OC(F)(F)O4)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H20F2N4O3/c1-14-21-17(10-12-31(14)24(32)16-8-9-19-15(13-16)5-4-11-28-19)22(30(2)29-21)18-6-3-7-20-23(18)34-25(26,27)33-20/h3-9,11,13-14H,10,12H2,1-2H3/t14-/m0/s1
InChIKeyGUITZBBTXVXPHQ-AWEZNQCLSA-N
XLogP4.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 146457539) is [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3cccc4c3OC(F)(F)O4)c2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is GUITZBBTXVXPHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-14-21-17(10-12-31(14)24(32)16-8-9-19-15(13-16)5-4-11-28-19)22(30(2)29-21)18-6-3-7-20-23(18)34-25(26,27)33-20/h3-9,11,13-14H,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 462.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146457539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).