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

C23H19F5N6O — CID 156863451

IUPAC(5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cnc2cc(F)cc(F)c2c1
InChIInChI=1S/C23H19F5N6O/c1-11-20-14(21(33(3)31-20)18-9-19(23(26,27)28)30-32(18)2)4-5-34(11)22(35)12-6-15-16(25)7-13(24)8-17(15)29-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyNNZXSXVOZSZHNJ-NSHDSACASA-N
MW490.44 g/mol
LogP4.43
Rot. Bonds2

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

(5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 156863451) has the molecular formula C23H19F5N6O and a molecular weight of 490.44 g/mol. Its IUPAC name is (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID156863451
Molecular FormulaC23H19F5N6O
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name(5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cnc2cc(F)cc(F)c2c1
InChIInChI=1S/C23H19F5N6O/c1-11-20-14(21(33(3)31-20)18-9-19(23(26,27)28)30-32(18)2)4-5-34(11)22(35)12-6-15-16(25)7-13(24)8-17(15)29-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyNNZXSXVOZSZHNJ-NSHDSACASA-N
XLogP4.43
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 156863451) is (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cnc2cc(F)cc(F)c2c1.
What is the InChIKey of (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is NNZXSXVOZSZHNJ-NSHDSACASA-N. The full InChI is InChI=1S/C23H19F5N6O/c1-11-20-14(21(33(3)31-20)18-9-19(23(26,27)28)30-32(18)2)4-5-34(11)22(35)12-6-15-16(25)7-13(24)8-17(15)29-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
(5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 490.44 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoroquinolin-3-yl)-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 156863451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).