ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid

C80H97ClF5N11O10S — CID 160841107

IUPACethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid
SMILESCCOC(=O)CC(N)C(C)(C)CC.[C-]#[N+]c1cc(F)c(CC(CC(=O)O)C(C)(C)CC)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1Cl
InChIInChI=1S/C31H32F2N4O4S.C22H22F2N4O2.C17H22ClFN2O2.C10H21NO2/c1-7-31(4,5)20(14-28(38)41-8-2)13-26-25(33)16-27(34-6)29(36-26)24-18-37(30-23(24)15-21(32)17-35-30)42(39,40)22-11-9-19(3)10-12-22;1-5-22(2,3)12(7-19(29)30)6-17-16(24)9-18(25-4)20(28-17)15-11-27-21-14(15)8-13(23)10-26-21;1-6-17(3,4)11(9-15(22)23-7-2)8-13-12(19)10-14(20-5)16(18)21-13;1-5-10(3,4)8(11)7-9(12)13-6-2/h9-12,15-18,20H,7-8,13-14H2,1-5H3;8-12H,5-7H2,1-3H3,(H,26,27)(H,29,30);10-11H,6-9H2,1-4H3;8H,5-7,11H2,1-4H3
InChIKeySIATXXLZOQKYDA-UHFFFAOYSA-N
MW1535.23 g/mol
LogP19.22
Rot. Bonds29

About ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid

ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid (PubChem CID 160841107) has the molecular formula C80H97ClF5N11O10S and a molecular weight of 1535.23 g/mol. Its IUPAC name is ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Nameethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid
PubChem CID160841107
Molecular FormulaC80H97ClF5N11O10S
Molecular Weight1535.23 g/mol
Exact Mass1533.67
IUPAC Nameethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid
SMILESCCOC(=O)CC(N)C(C)(C)CC.[C-]#[N+]c1cc(F)c(CC(CC(=O)O)C(C)(C)CC)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1Cl
InChIInChI=1S/C31H32F2N4O4S.C22H22F2N4O2.C17H22ClFN2O2.C10H21NO2/c1-7-31(4,5)20(14-28(38)41-8-2)13-26-25(33)16-27(34-6)29(36-26)24-18-37(30-23(24)15-21(32)17-35-30)42(39,40)22-11-9-19(3)10-12-22;1-5-22(2,3)12(7-19(29)30)6-17-16(24)9-18(25-4)20(28-17)15-11-27-21-14(15)8-13(23)10-26-21;1-6-17(3,4)11(9-15(22)23-7-2)8-13-12(19)10-14(20-5)16(18)21-13;1-5-10(3,4)8(11)7-9(12)13-6-2/h9-12,15-18,20H,7-8,13-14H2,1-5H3;8-12H,5-7H2,1-3H3,(H,26,27)(H,29,30);10-11H,6-9H2,1-4H3;8H,5-7,11H2,1-4H3
InChIKeySIATXXLZOQKYDA-UHFFFAOYSA-N
XLogP19.22
TPSA274.61 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.23
LogP ≤ 519.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?
The IUPAC name of ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid (CID 160841107) is ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid.
What is the SMILES notation for ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?
The canonical SMILES for ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid is CCOC(=O)CC(N)C(C)(C)CC.[C-]#[N+]c1cc(F)c(CC(CC(=O)O)C(C)(C)CC)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)OCC)C(C)(C)CC)nc1Cl.
What is the InChIKey of ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?
The InChIKey is SIATXXLZOQKYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4S.C22H22F2N4O2.C17H22ClFN2O2.C10H21NO2/c1-7-31(4,5)20(14-28(38)41-8-2)13-26-25(33)16-27(34-6)29(36-26)24-18-37(30-23(24)15-21(32)17-35-30)42(39,40)22-11-9-19(3)10-12-22;1-5-22(2,3)12(7-19(29)30)6-17-16(24)9-18(25-4)20(28-17)15-11-27-21-14(15)8-13(23)10-26-21;1-6-17(3,4)11(9-15(22)23-7-2)8-13-12(19)10-14(20-5)16(18)21-13;1-5-10(3,4)8(11)7-9(12)13-6-2/h9-12,15-18,20H,7-8,13-14H2,1-5H3;8-12H,5-7H2,1-3H3,(H,26,27)(H,29,30);10-11H,6-9H2,1-4H3;8H,5-7,11H2,1-4H3.
What are the key properties of ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?
ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid has a molecular weight of 1535.23 g/mol, XLogP of 19.22, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-4,4-dimethylhexanoate;ethyl 3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoate;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 160841107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).