1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane

C46H62BrF2N5O8 — CID 159751988

IUPAC1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane
SMILESC.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.Fc1ccc(CBr)cc1
InChIInChI=1S/C22H28FN3O4.C16H24N2O4.C7H6BrF.CH4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;8-5-6-1-3-7(9)4-2-6;/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;1-4H,5H2;1H4
InChIKeyNDTNHAHQGBBEPZ-UHFFFAOYSA-N
MW930.93 g/mol
LogP9.65
Rot. Bonds7

About 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane

1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane (PubChem CID 159751988) has the molecular formula C46H62BrF2N5O8 and a molecular weight of 930.93 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane
PubChem CID159751988
Molecular FormulaC46H62BrF2N5O8
Molecular Weight930.93 g/mol
Exact Mass929.37
IUPAC Name1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane
SMILESC.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.Fc1ccc(CBr)cc1
InChIInChI=1S/C22H28FN3O4.C16H24N2O4.C7H6BrF.CH4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;8-5-6-1-3-7(9)4-2-6;/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;1-4H,5H2;1H4
InChIKeyNDTNHAHQGBBEPZ-UHFFFAOYSA-N
XLogP9.65
TPSA141.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.93
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane (CID 159751988) is 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane is C.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.Fc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane?
The InChIKey is NDTNHAHQGBBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4.C16H24N2O4.C7H6BrF.CH4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;8-5-6-1-3-7(9)4-2-6;/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;1-4H,5H2;1H4.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane?
1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane has a molecular weight of 930.93 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;methane is sourced from PubChem (CID 159751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).