5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine

C46H43BBrF5N8O4 — CID 161412426

IUPAC5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2cc(F)ccc21.CN.CNc1ccc(-c2cc3cc(F)ccc3[nH]2)cn1.Fc1ccc(Br)cn1.Fc1ccc2[nH]c(-c3ccc(F)nc3)cc2c1
InChIInChI=1S/C14H12FN3.C13H15BFNO4.C13H8F2N2.C5H3BrFN.CH5N/c1-16-14-5-2-9(8-17-14)13-7-10-6-11(15)3-4-12(10)18-13;1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19;14-10-2-3-11-9(5-10)6-12(17-11)8-1-4-13(15)16-7-8;6-4-1-2-5(7)8-3-4;1-2/h2-8,18H,1H3,(H,16,17);4-7,18-19H,1-3H3;1-7,17H;1-3H;2H2,1H3
InChIKeyVVQODCGHXTUYIO-UHFFFAOYSA-N
MW957.61 g/mol
LogP9.72
Rot. Bonds4

About 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine

5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine (PubChem CID 161412426) has the molecular formula C46H43BBrF5N8O4 and a molecular weight of 957.61 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine.

Molecular Properties

Compound Name5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine
PubChem CID161412426
Molecular FormulaC46H43BBrF5N8O4
Molecular Weight957.61 g/mol
Exact Mass956.26
IUPAC Name5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2cc(F)ccc21.CN.CNc1ccc(-c2cc3cc(F)ccc3[nH]2)cn1.Fc1ccc(Br)cn1.Fc1ccc2[nH]c(-c3ccc(F)nc3)cc2c1
InChIInChI=1S/C14H12FN3.C13H15BFNO4.C13H8F2N2.C5H3BrFN.CH5N/c1-16-14-5-2-9(8-17-14)13-7-10-6-11(15)3-4-12(10)18-13;1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19;14-10-2-3-11-9(5-10)6-12(17-11)8-1-4-13(15)16-7-8;6-4-1-2-5(7)8-3-4;1-2/h2-8,18H,1H3,(H,16,17);4-7,18-19H,1-3H3;1-7,17H;1-3H;2H2,1H3
InChIKeyVVQODCGHXTUYIO-UHFFFAOYSA-N
XLogP9.72
TPSA179.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.61
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine with MolForge

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Related Compounds

3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 161616387
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;cyclohexen-1-ylboronic acid;bis(1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)
CID 162024744
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 157053911
3-bromo-5-(1-methylindol-2-yl)pyridine-4-carbonitrile;tert-butyl 6-[4-cyano-5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;6-[4-cyano-5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;3-(1-methylindol-2-yl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-4-carbonitrile
CID 157317442
12-Bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 157317830
6-bromo-8-(1H-indol-2-yl)-2-methylimidazo[1,2-a]pyridine;6,8-dibromo-2-methylimidazo[1,2-a]pyridine;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 157732550
CID 158076497
CID 158076497
2-[2-(5-bromo-3-pyridinyl)ethyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine;tert-butyl 4-[5-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-methyl-6-[2-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]ethyl]pyridin-2-amine;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 158316926
CID 158378732
CID 158378732
2-(5-bromo-3-pyridinyl)-1H-indole;2-(5-bromo-3-pyridinyl)-1-methylindole;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 2-(5-bromo-3-pyridinyl)indole-1-carboxylate;3,5-dibromopyridine;6-[5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1-methylindol-2-yl)-3-pyridinyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;1-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]indole
CID 158711045
11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)carbamate;tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine
CID 158988390
(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid
CID 159206881

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine?
The IUPAC name of 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine (CID 161412426) is 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine.
What is the SMILES notation for 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine?
The canonical SMILES for 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine is CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(F)ccc21.CN.CNc1ccc(-c2cc3cc(F)ccc3[nH]2)cn1.Fc1ccc(Br)cn1.Fc1ccc2[nH]c(-c3ccc(F)nc3)cc2c1.
What is the InChIKey of 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine?
The InChIKey is VVQODCGHXTUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3.C13H15BFNO4.C13H8F2N2.C5H3BrFN.CH5N/c1-16-14-5-2-9(8-17-14)13-7-10-6-11(15)3-4-12(10)18-13;1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19;14-10-2-3-11-9(5-10)6-12(17-11)8-1-4-13(15)16-7-8;6-4-1-2-5(7)8-3-4;1-2/h2-8,18H,1H3,(H,16,17);4-7,18-19H,1-3H3;1-7,17H;1-3H;2H2,1H3.
What are the key properties of 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine?
5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine has a molecular weight of 957.61 g/mol, XLogP of 9.72, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoropyridine;5-fluoro-2-(6-fluoro-3-pyridinyl)-1H-indole;5-(5-fluoro-1H-indol-2-yl)-N-methylpyridin-2-amine;[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanamine is sourced from PubChem (CID 161412426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).