1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane

C50H55F8IN10O4 — CID 157194615

IUPAC1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane
SMILESCc1cc(C(F)(F)F)nn1C(CC1CCOCC1)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.ICC1CCOCC1
InChIInChI=1S/C25H27F4N5O2.C19H17F4N5O.C6H11IO/c1-16-13-23(25(27,28)29)31-33(16)21(14-17-8-11-36-12-9-17)24(35)32-10-2-3-20-22(32)15-30-34(20)19-6-4-18(26)5-7-19;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;7-5-6-1-3-8-4-2-6/h4-7,13,15,17,21H,2-3,8-12,14H2,1H3;4-7,9-10H,2-3,8,11H2,1H3;6H,1-5H2
InChIKeyAQCGOQAEYNMWQG-UHFFFAOYSA-N
MW1138.94 g/mol
LogP10.23
Rot. Bonds9

About 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane (PubChem CID 157194615) has the molecular formula C50H55F8IN10O4 and a molecular weight of 1138.94 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane
PubChem CID157194615
Molecular FormulaC50H55F8IN10O4
Molecular Weight1138.94 g/mol
Exact Mass1138.33
IUPAC Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane
SMILESCc1cc(C(F)(F)F)nn1C(CC1CCOCC1)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.ICC1CCOCC1
InChIInChI=1S/C25H27F4N5O2.C19H17F4N5O.C6H11IO/c1-16-13-23(25(27,28)29)31-33(16)21(14-17-8-11-36-12-9-17)24(35)32-10-2-3-20-22(32)15-30-34(20)19-6-4-18(26)5-7-19;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;7-5-6-1-3-8-4-2-6/h4-7,13,15,17,21H,2-3,8-12,14H2,1H3;4-7,9-10H,2-3,8,11H2,1H3;6H,1-5H2
InChIKeyAQCGOQAEYNMWQG-UHFFFAOYSA-N
XLogP10.23
TPSA130.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.94
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-tetrahydropyran-4-yl-propan-1-one
CID 73056928
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane
CID 159857388
1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 163786782

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane?
The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane (CID 157194615) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane is Cc1cc(C(F)(F)F)nn1C(CC1CCOCC1)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.ICC1CCOCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane?
The InChIKey is AQCGOQAEYNMWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2.C19H17F4N5O.C6H11IO/c1-16-13-23(25(27,28)29)31-33(16)21(14-17-8-11-36-12-9-17)24(35)32-10-2-3-20-22(32)15-30-34(20)19-6-4-18(26)5-7-19;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;7-5-6-1-3-8-4-2-6/h4-7,13,15,17,21H,2-3,8-12,14H2,1H3;4-7,9-10H,2-3,8,11H2,1H3;6H,1-5H2.
What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane?
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane has a molecular weight of 1138.94 g/mol, XLogP of 10.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;4-(iodomethyl)oxane is sourced from PubChem (CID 157194615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).