tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane

C47H67BrF2N6O12 — CID 158555932

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12.Cc1cc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C23H31BrFN3O6.C23H32FN3O6.CH4/c1-21(2,3)32-18(29)27(19(30)33-22(4,5)6)17-14-10-13(12-24)15(25)11-16(14)28(26-17)20(31)34-23(7,8)9;1-13-11-14-16(12-15(13)24)27(20(30)33-23(8,9)10)25-17(14)26(18(28)31-21(2,3)4)19(29)32-22(5,6)7;/h10-11H,12H2,1-9H3;11-12H,1-10H3;1H4
InChIKeyHQHFFNBCCBAWSN-UHFFFAOYSA-N
MW1025.98 g/mol
LogP13.11
Rot. Bonds3

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane (PubChem CID 158555932) has the molecular formula C47H67BrF2N6O12 and a molecular weight of 1025.98 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
PubChem CID158555932
Molecular FormulaC47H67BrF2N6O12
Molecular Weight1025.98 g/mol
Exact Mass1024.40
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12.Cc1cc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C23H31BrFN3O6.C23H32FN3O6.CH4/c1-21(2,3)32-18(29)27(19(30)33-22(4,5)6)17-14-10-13(12-24)15(25)11-16(14)28(26-17)20(31)34-23(7,8)9;1-13-11-14-16(12-15(13)24)27(20(30)33-23(8,9)10)25-17(14)26(18(28)31-21(2,3)4)19(29)32-22(5,6)7;/h10-11H,12H2,1-9H3;11-12H,1-10H3;1H4
InChIKeyHQHFFNBCCBAWSN-UHFFFAOYSA-N
XLogP13.11
TPSA199.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.98
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59490948
tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59283408
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
CID 147126599
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
CID 172913928
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 46835609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane (CID 158555932) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12.Cc1cc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c2cc1F.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane?
The InChIKey is HQHFFNBCCBAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrFN3O6.C23H32FN3O6.CH4/c1-21(2,3)32-18(29)27(19(30)33-22(4,5)6)17-14-10-13(12-24)15(25)11-16(14)28(26-17)20(31)34-23(7,8)9;1-13-11-14-16(12-15(13)24)27(20(30)33-23(8,9)10)25-17(14)26(18(28)31-21(2,3)4)19(29)32-22(5,6)7;/h10-11H,12H2,1-9H3;11-12H,1-10H3;1H4.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane has a molecular weight of 1025.98 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane is sourced from PubChem (CID 158555932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).