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

C23H21F4N7O — CID 166034907

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C23H21F4N7O/c1-13-20-15(21(32(3)30-20)18-12-19(23(25,26)27)29-31(18)2)7-10-33(13)22(35)16-11-14(24)5-6-17(16)34-9-4-8-28-34/h4-6,8-9,11-13H,7,10H2,1-3H3/t13-/m0/s1
InChIKeyBVCWCGLNLXANDP-ZDUSSCGKSA-N
MW487.46 g/mol
LogP3.92
Rot. Bonds3

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

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone (PubChem CID 166034907) has the molecular formula C23H21F4N7O and a molecular weight of 487.46 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone
PubChem CID166034907
Molecular FormulaC23H21F4N7O
Molecular Weight487.46 g/mol
Exact Mass487.17
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C23H21F4N7O/c1-13-20-15(21(32(3)30-20)18-12-19(23(25,26)27)29-31(18)2)7-10-33(13)22(35)16-11-14(24)5-6-17(16)34-9-4-8-28-34/h4-6,8-9,11-13H,7,10H2,1-3H3/t13-/m0/s1
InChIKeyBVCWCGLNLXANDP-ZDUSSCGKSA-N
XLogP3.92
TPSA73.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone (CID 166034907) is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(F)ccc1-n1cccn1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is BVCWCGLNLXANDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F4N7O/c1-13-20-15(21(32(3)30-20)18-12-19(23(25,26)27)29-31(18)2)7-10-33(13)22(35)16-11-14(24)5-6-17(16)34-9-4-8-28-34/h4-6,8-9,11-13H,7,10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 487.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-fluoro-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 166034907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).