3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C66H78BCl3F5N13O7S — CID 158271340

About 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158271340) has the molecular formula C66H78BCl3F5N13O7S and a molecular weight of 1409.66 g/mol. Its IUPAC name is 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 158271340
• Molecular Formula: C66H78BCl3F5N13O7S
• Molecular Weight: 1409.66 g/mol
• Exact Mass: 1407.49
• IUPAC Name: 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)C(N)CCO.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.[C-]#[N+]c1cc(F)c(Cl)nc1Cl.[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1Cl
• InChI: InChI=1S/C20H22BFN2O4S.C20H21F2N5O.C13H17ClFN3O.C7H17NO.C6HCl2FN2/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-20(2,3)16(5-6-28)26-19-14(22)8-15(23-4)17(27-19)13-10-25-18-12(13)7-11(21)9-24-18;1-13(2,3)10(5-6-19)17-12-8(15)7-9(16-4)11(14)18-12;1-7(2,3)6(8)4-5-9;1-10-4-2-3(9)5(7)11-6(4)8/h6-12H,1-5H3;7-10,16,28H,5-6H2,1-3H3,(H,24,25)(H,26,27);7,10,19H,5-6H2,1-3H3,(H,17,18);6,9H,4-5,8H2,1-3H3;2H
• InChIKey: GJBJXHDJHNNYIB-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 261.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.66
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158271340) is 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(C)C(N)CCO.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.[C-]#[N+]c1cc(F)c(Cl)nc1Cl.[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1Cl.

What is the InChIKey of 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is GJBJXHDJHNNYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.C20H21F2N5O.C13H17ClFN3O.C7H17NO.C6HCl2FN2/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-20(2,3)16(5-6-28)26-19-14(22)8-15(23-4)17(27-19)13-10-25-18-12(13)7-11(21)9-24-18;1-13(2,3)10(5-6-19)17-12-8(15)7-9(16-4)11(14)18-12;1-7(2,3)6(8)4-5-9;1-10-4-2-3(9)5(7)11-6(4)8/h6-12H,1-5H3;7-10,16,28H,5-6H2,1-3H3,(H,24,25)(H,26,27);7,10,19H,5-6H2,1-3H3,(H,17,18);6,9H,4-5,8H2,1-3H3;2H.

What are the key properties of 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1409.66 g/mol, XLogP of 15.14, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158271340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).