[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

C25H21F6N5O4 — CID 146457211

IUPAC[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)cnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N5O2.C2HF3O2/c1-12-21-15(22(29(2)28-21)13-8-17(24)20(26)18(25)9-13)6-7-30(12)23(32)16-10-27-31-11-14(33-3)4-5-19(16)31;3-2(4,5)1(6)7/h4-5,8-12H,6-7H2,1-3H3;(H,6,7)/t12-;/m0./s1
InChIKeyZWWDBSMBVGLSLA-YDALLXLXSA-N
MW569.46 g/mol
LogP4.55
Rot. Bonds3

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 146457211) has the molecular formula C25H21F6N5O4 and a molecular weight of 569.46 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID146457211
Molecular FormulaC25H21F6N5O4
Molecular Weight569.46 g/mol
Exact Mass569.15
IUPAC Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)cnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N5O2.C2HF3O2/c1-12-21-15(22(29(2)28-21)13-8-17(24)20(26)18(25)9-13)6-7-30(12)23(32)16-10-27-31-11-14(33-3)4-5-19(16)31;3-2(4,5)1(6)7/h4-5,8-12H,6-7H2,1-3H3;(H,6,7)/t12-;/m0./s1
InChIKeyZWWDBSMBVGLSLA-YDALLXLXSA-N
XLogP4.55
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 146457211) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is COc1ccc2c(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)cnn2c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZWWDBSMBVGLSLA-YDALLXLXSA-N. The full InChI is InChI=1S/C23H20F3N5O2.C2HF3O2/c1-12-21-15(22(29(2)28-21)13-8-17(24)20(26)18(25)9-13)6-7-30(12)23(32)16-10-27-31-11-14(33-3)4-5-19(16)31;3-2(4,5)1(6)7/h4-5,8-12H,6-7H2,1-3H3;(H,6,7)/t12-;/m0./s1.
What are the key properties of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 569.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146457211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).