[(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

C23H20F4N6O — CID 163507451

IUPAC[(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
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1cncc2c(F)cccc12
InChIInChI=1S/C23H20F4N6O/c1-12-20-14(21(32(3)30-20)18-9-19(23(25,26)27)31(2)29-18)7-8-33(12)22(34)16-11-28-10-15-13(16)5-4-6-17(15)24/h4-6,9-12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyCZSRFXSVVBMJCN-LBPRGKRZSA-N
MW472.45 g/mol
LogP4.29
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]-(8-fluoroisoquinolin-4-yl)methanone

[(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 (PubChem CID 163507451) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 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]-(8-fluoroisoquinolin-4-yl)methanone.

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]-(8-fluoroisoquinolin-4-yl)methanone
PubChem CID163507451
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
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]-(8-fluoroisoquinolin-4-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1cncc2c(F)cccc12
InChIInChI=1S/C23H20F4N6O/c1-12-20-14(21(32(3)30-20)18-9-19(23(25,26)27)31(2)29-18)7-8-33(12)22(34)16-11-28-10-15-13(16)5-4-6-17(15)24/h4-6,9-12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyCZSRFXSVVBMJCN-LBPRGKRZSA-N
XLogP4.29
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.29
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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroisoquinolin-4-yl)methanone?
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]-(8-fluoroisoquinolin-4-yl)methanone (CID 163507451) is [(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.
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]-(8-fluoroisoquinolin-4-yl)methanone?
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]-(8-fluoroisoquinolin-4-yl)methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1cncc2c(F)cccc12.
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]-(8-fluoroisoquinolin-4-yl)methanone?
The InChIKey is CZSRFXSVVBMJCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-12-20-14(21(32(3)30-20)18-9-19(23(25,26)27)31(2)29-18)7-8-33(12)22(34)16-11-28-10-15-13(16)5-4-6-17(15)24/h4-6,9-12H,7-8H2,1-3H3/t12-/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]-(8-fluoroisoquinolin-4-yl)methanone?
[(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 has a molecular weight of 472.45 g/mol, XLogP of 4.29, 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]-(8-fluoroisoquinolin-4-yl)methanone is sourced from PubChem (CID 163507451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).