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

C24H22F4N6O — CID 156863604

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C(F)(F)F)[C@@H]2C)c2cc(F)ccc2n1
InChIInChI=1S/C24H22F4N6O/c1-12-9-17(16-10-14(25)5-6-19(16)30-12)23(35)34-8-7-15-20(13(34)2)31-32(3)21(15)18-11-29-33(4)22(18)24(26,27)28/h5-6,9-11,13H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyJFFIIPYFRZHMBB-ZDUSSCGKSA-N
MW486.47 g/mol
LogP4.59
Rot. Bonds2

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

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone (PubChem CID 156863604) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone
PubChem CID156863604
Molecular FormulaC24H22F4N6O
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C(F)(F)F)[C@@H]2C)c2cc(F)ccc2n1
InChIInChI=1S/C24H22F4N6O/c1-12-9-17(16-10-14(25)5-6-19(16)30-12)23(35)34-8-7-15-20(13(34)2)31-32(3)21(15)18-11-29-33(4)22(18)24(26,27)28/h5-6,9-11,13H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyJFFIIPYFRZHMBB-ZDUSSCGKSA-N
XLogP4.59
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.59
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-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone (CID 156863604) is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C(F)(F)F)[C@@H]2C)c2cc(F)ccc2n1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone?
The InChIKey is JFFIIPYFRZHMBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-12-9-17(16-10-14(25)5-6-19(16)30-12)23(35)34-8-7-15-20(13(34)2)31-32(3)21(15)18-11-29-33(4)22(18)24(26,27)28/h5-6,9-11,13H,7-8H2,1-4H3/t13-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone has a molecular weight of 486.47 g/mol, XLogP of 4.59, 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-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 156863604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).