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

C22H24F3N5O2 — CID 156863558

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1C
InChIInChI=1S/C22H24F3N5O2/c1-12-14(7-6-8-17(12)32-5)21(31)30-10-9-15-19(13(30)2)27-29(4)20(15)16-11-18(22(23,24)25)26-28(16)3/h6-8,11,13H,9-10H2,1-5H3/t13-/m0/s1
InChIKeyLEYQJRLBUYYXHU-ZDUSSCGKSA-N
MW447.46 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]-(3-methoxy-2-methylphenyl)methanone

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)methanone (PubChem CID 156863558) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 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]-(3-methoxy-2-methylphenyl)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]-(3-methoxy-2-methylphenyl)methanone
PubChem CID156863558
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
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]-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1C
InChIInChI=1S/C22H24F3N5O2/c1-12-14(7-6-8-17(12)32-5)21(31)30-10-9-15-19(13(30)2)27-29(4)20(15)16-11-18(22(23,24)25)26-28(16)3/h6-8,11,13H,9-10H2,1-5H3/t13-/m0/s1
InChIKeyLEYQJRLBUYYXHU-ZDUSSCGKSA-N
XLogP3.92
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.92
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-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)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]-(3-methoxy-2-methylphenyl)methanone (CID 156863558) is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)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]-(3-methoxy-2-methylphenyl)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]-(3-methoxy-2-methylphenyl)methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1C.
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]-(3-methoxy-2-methylphenyl)methanone?
The InChIKey is LEYQJRLBUYYXHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-12-14(7-6-8-17(12)32-5)21(31)30-10-9-15-19(13(30)2)27-29(4)20(15)16-11-18(22(23,24)25)26-28(16)3/h6-8,11,13H,9-10H2,1-5H3/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]-(3-methoxy-2-methylphenyl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)methanone has a molecular weight of 447.46 g/mol, XLogP of 3.92, 3 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-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 156863558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).