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

C22H19F3N6O — CID 156863484

IUPAC[(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cnn(C(F)(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C22H19F3N6O/c1-13-19-17(20(29(2)28-19)16-11-27-31(12-16)22(23,24)25)7-9-30(13)21(32)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m0/s1
InChIKeyNFFHORJNFFNKFX-ZDUSSCGKSA-N
MW440.43 g/mol
LogP4.07
Rot. Bonds2

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

[(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 156863484) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID156863484
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name[(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cnn(C(F)(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C22H19F3N6O/c1-13-19-17(20(29(2)28-19)16-11-27-31(12-16)22(23,24)25)7-9-30(13)21(32)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m0/s1
InChIKeyNFFHORJNFFNKFX-ZDUSSCGKSA-N
XLogP4.07
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 156863484) is [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3cnn(C(F)(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is NFFHORJNFFNKFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-13-19-17(20(29(2)28-19)16-11-27-31(12-16)22(23,24)25)7-9-30(13)21(32)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 440.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-[1-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 156863484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).