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

C23H21F3N6O — CID 156863608

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C23H21F3N6O/c1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h4-7,9,11-13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyCDVMKDGAKMEEPO-ZDUSSCGKSA-N
MW454.46 g/mol
LogP4.15
Rot. Bonds2

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

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 156863608) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID156863608
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C23H21F3N6O/c1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h4-7,9,11-13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyCDVMKDGAKMEEPO-ZDUSSCGKSA-N
XLogP4.15
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 166760008
[(7R)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146456707
[(7S)-3-(2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146457733
[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146457444
[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone
CID 166760078
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroisoquinolin-4-yl)methanone
CID 163507451
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone
CID 166034900
(4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146457013
(5-chloroquinolin-6-yl)-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146457693
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-8-ylmethanone
CID 146457069
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone
CID 166034919
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone
CID 146457565

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 156863608) is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-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-methyl-5-(trifluoromethyl)pyrazol-3-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is CDVMKDGAKMEEPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h4-7,9,11-13H,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 454.46 g/mol, XLogP of 4.15, 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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 156863608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).