[(7S)-2,7-dimethyl-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

C24H26F3N5O2 — CID 146456535

IUPAC[(7S)-2,7-dimethyl-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)[C@@H]2C)nn2c1COC(C)(C)C2
InChIInChI=1S/C24H26F3N5O2/c1-12-18-10-34-24(3,4)11-32(18)29-20(12)23(33)31-7-6-15-21(13(31)2)28-30(5)22(15)14-8-16(25)19(27)17(26)9-14/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m0/s1
InChIKeyPBCUODVZCBDSNW-ZDUSSCGKSA-N
MW473.50 g/mol
LogP4.08
Rot. Bonds2

About [(7S)-2,7-dimethyl-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

[(7S)-2,7-dimethyl-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 146456535) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
PubChem CID146456535
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name[(7S)-2,7-dimethyl-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)[C@@H]2C)nn2c1COC(C)(C)C2
InChIInChI=1S/C24H26F3N5O2/c1-12-18-10-34-24(3,4)11-32(18)29-20(12)23(33)31-7-6-15-21(13(31)2)28-30(5)22(15)14-8-16(25)19(27)17(26)9-14/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m0/s1
InChIKeyPBCUODVZCBDSNW-ZDUSSCGKSA-N
XLogP4.08
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7S)-2,7-dimethyl-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 with MolForge

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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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone (CID 146456535) is [(7S)-2,7-dimethyl-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 [(7S)-2,7-dimethyl-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 [(7S)-2,7-dimethyl-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)[C@@H]2C)nn2c1COC(C)(C)C2.
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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The InChIKey is PBCUODVZCBDSNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-12-18-10-34-24(3,4)11-32(18)29-20(12)23(33)31-7-6-15-21(13(31)2)28-30(5)22(15)14-8-16(25)19(27)17(26)9-14/h8-9,13H,6-7,10-11H2,1-5H3/t13-/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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
[(7S)-2,7-dimethyl-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 473.50 g/mol, XLogP of 4.08, 2 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]-(3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methanone is sourced from PubChem (CID 146456535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).