acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol

C64H87BCl4F5N9O15 — CID 167602632

IUPACacetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol
SMILESC.CC#N.CC(C)(C)O.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)c1F.CC(C)(C)OC(=O)Nc1nccc(Cl)c1F.Fc1cnccc1Cl.O=C(O)c1nccc(Cl)c1F
InChIInChI=1S/C21H32BFN2O6.C15H20ClFN2O4.C10H12ClFN2O2.C6H3ClFNO2.C5H3ClFN.C4H10O.C2H3N.CH4/c1-18(2,3)28-16(26)25(17(27)29-19(4,5)6)15-14(23)13(11-12-24-15)22-30-20(7,8)21(9,10)31-22;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-10(17)9(16)7-8-18-11;1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8;7-3-1-2-9-5(4(3)8)6(10)11;6-4-1-2-8-3-5(4)7;1-4(2,3)5;1-2-3;/h11-12H,1-10H3;7-8H,1-6H3;4-5H,1-3H3,(H,13,14,15);1-2H,(H,10,11);1-3H;5H,1-3H3;1H3;1H4
InChIKeyJYGSQJSHNDXRHR-UHFFFAOYSA-N
MW1470.06 g/mol
LogP17.36
Rot. Bonds5

About acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol

acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol (PubChem CID 167602632) has the molecular formula C64H87BCl4F5N9O15 and a molecular weight of 1470.06 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol
PubChem CID167602632
Molecular FormulaC64H87BCl4F5N9O15
Molecular Weight1470.06 g/mol
Exact Mass1467.51
IUPAC Nameacetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol
SMILESC.CC#N.CC(C)(C)O.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)c1F.CC(C)(C)OC(=O)Nc1nccc(Cl)c1F.Fc1cnccc1Cl.O=C(O)c1nccc(Cl)c1F
InChIInChI=1S/C21H32BFN2O6.C15H20ClFN2O4.C10H12ClFN2O2.C6H3ClFNO2.C5H3ClFN.C4H10O.C2H3N.CH4/c1-18(2,3)28-16(26)25(17(27)29-19(4,5)6)15-14(23)13(11-12-24-15)22-30-20(7,8)21(9,10)31-22;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-10(17)9(16)7-8-18-11;1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8;7-3-1-2-9-5(4(3)8)6(10)11;6-4-1-2-8-3-5(4)7;1-4(2,3)5;1-2-3;/h11-12H,1-10H3;7-8H,1-6H3;4-5H,1-3H3,(H,13,14,15);1-2H,(H,10,11);1-3H;5H,1-3H3;1H3;1H4
InChIKeyJYGSQJSHNDXRHR-UHFFFAOYSA-N
XLogP17.36
TPSA314.24 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.06
LogP ≤ 517.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol with MolForge

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Related Compounds

tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid
CID 162231395

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol?
The IUPAC name of acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol (CID 167602632) is acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol.
What is the SMILES notation for acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol?
The canonical SMILES for acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol is C.CC#N.CC(C)(C)O.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(B2OC(C)(C)C(C)(C)O2)c1F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)c1F.CC(C)(C)OC(=O)Nc1nccc(Cl)c1F.Fc1cnccc1Cl.O=C(O)c1nccc(Cl)c1F.
What is the InChIKey of acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol?
The InChIKey is JYGSQJSHNDXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN2O6.C15H20ClFN2O4.C10H12ClFN2O2.C6H3ClFNO2.C5H3ClFN.C4H10O.C2H3N.CH4/c1-18(2,3)28-16(26)25(17(27)29-19(4,5)6)15-14(23)13(11-12-24-15)22-30-20(7,8)21(9,10)31-22;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-10(17)9(16)7-8-18-11;1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8;7-3-1-2-9-5(4(3)8)6(10)11;6-4-1-2-8-3-5(4)7;1-4(2,3)5;1-2-3;/h11-12H,1-10H3;7-8H,1-6H3;4-5H,1-3H3,(H,13,14,15);1-2H,(H,10,11);1-3H;5H,1-3H3;1H3;1H4.
What are the key properties of acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol?
acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol has a molecular weight of 1470.06 g/mol, XLogP of 17.36, 5 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol is sourced from PubChem (CID 167602632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).