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

C23H20F3N5O2 — CID 146457644

IUPAC[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESCOc1cccn2ncc(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)c12
InChIInChI=1S/C23H20F3N5O2/c1-12-20-14(21(29(2)28-20)13-9-16(24)19(26)17(25)10-13)6-8-30(12)23(32)15-11-27-31-7-4-5-18(33-3)22(15)31/h4-5,7,9-12H,6,8H2,1-3H3/t12-/m0/s1
InChIKeyXCRNXPZIHYGQGA-LBPRGKRZSA-N
MW455.44 g/mol
LogP3.92
Rot. Bonds3

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

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone (PubChem CID 146457644) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 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]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone
PubChem CID146457644
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESCOc1cccn2ncc(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)c12
InChIInChI=1S/C23H20F3N5O2/c1-12-20-14(21(29(2)28-20)13-9-16(24)19(26)17(25)10-13)6-8-30(12)23(32)15-11-27-31-7-4-5-18(33-3)22(15)31/h4-5,7,9-12H,6,8H2,1-3H3/t12-/m0/s1
InChIKeyXCRNXPZIHYGQGA-LBPRGKRZSA-N
XLogP3.92
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone (CID 146457644) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone.
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]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone is COc1cccn2ncc(C(=O)N3CCc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)[C@@H]3C)c12.
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]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is XCRNXPZIHYGQGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-12-20-14(21(29(2)28-20)13-9-16(24)19(26)17(25)10-13)6-8-30(12)23(32)15-11-27-31-7-4-5-18(33-3)22(15)31/h4-5,7,9-12H,6,8H2,1-3H3/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]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone?
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 455.44 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-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methoxypyrazolo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 146457644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).