[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone

C23H24F3N5O2 — CID 146515936

IUPAC[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)nn2c1COC(C)(C)C2
InChIInChI=1S/C23H24F3N5O2/c1-12-18-10-33-23(2,3)11-31(18)28-20(12)22(32)30-6-5-14-17(9-30)27-29(4)21(14)13-7-15(24)19(26)16(25)8-13/h7-8H,5-6,9-11H2,1-4H3
InChIKeyHXIWUGANUJODKM-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.52
Rot. Bonds2

About [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone

[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone (PubChem CID 146515936) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone.

Molecular Properties

Compound Name[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
PubChem CID146515936
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)nn2c1COC(C)(C)C2
InChIInChI=1S/C23H24F3N5O2/c1-12-18-10-33-23(2,3)11-31(18)28-20(12)22(32)30-6-5-14-17(9-30)27-29(4)21(14)13-7-15(24)19(26)16(25)8-13/h7-8H,5-6,9-11H2,1-4H3
InChIKeyHXIWUGANUJODKM-UHFFFAOYSA-N
XLogP3.52
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.52
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 [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The IUPAC name of [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone (CID 146515936) is [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone.
What is the SMILES notation for [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The canonical SMILES for [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone is Cc1c(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)nn2c1COC(C)(C)C2.
What is the InChIKey of [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The InChIKey is HXIWUGANUJODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-12-18-10-33-23(2,3)11-31(18)28-20(12)22(32)30-6-5-14-17(9-30)27-29(4)21(14)13-7-15(24)19(26)16(25)8-13/h7-8H,5-6,9-11H2,1-4H3.
What are the key properties of [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone has a molecular weight of 459.47 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone is sourced from PubChem (CID 146515936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).