1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid

C50H41BCl3F3N10O9S2 — CID 161114451

IUPAC1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1.[C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.[C-]#[N+]COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H14ClN5O2S.C14H17BClNO3.C13H9ClN4O2S.C2HF3O2/c1-23-13-29-19-11-15(22)2-4-18(19)21-17-5-3-16(10-14(17)6-9-25-21)30(28)27-20-7-8-24-12-26-20;1-13(2)14(3,4)20-15(19-13)11-7-6-10(16)8-12(11)18-9-17-5;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;3-2(4,5)1(6)7/h2-12H,13H2,(H,24,26,27);6-8H,9H2,1-4H3;1-8H,(H,15,17,18);(H,6,7)
InChIKeyYMVDRXBQSOGJSN-UHFFFAOYSA-N
MW1164.24 g/mol
LogP10.74
Rot. Bonds12

About 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid

1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161114451) has the molecular formula C50H41BCl3F3N10O9S2 and a molecular weight of 1164.24 g/mol. Its IUPAC name is 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID161114451
Molecular FormulaC50H41BCl3F3N10O9S2
Molecular Weight1164.24 g/mol
Exact Mass1162.16
IUPAC Name1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1.[C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.[C-]#[N+]COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H14ClN5O2S.C14H17BClNO3.C13H9ClN4O2S.C2HF3O2/c1-23-13-29-19-11-15(22)2-4-18(19)21-17-5-3-16(10-14(17)6-9-25-21)30(28)27-20-7-8-24-12-26-20;1-13(2)14(3,4)20-15(19-13)11-7-6-10(16)8-12(11)18-9-17-5;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;3-2(4,5)1(6)7/h2-12H,13H2,(H,24,26,27);6-8H,9H2,1-4H3;1-8H,(H,15,17,18);(H,6,7)
InChIKeyYMVDRXBQSOGJSN-UHFFFAOYSA-N
XLogP10.74
TPSA235.55 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.24
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 123660316
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid
CID 144758690
1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687686
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758691
1-(6-methoxy-2-morpholin-4-yl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 121333894
8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-1,7-naphthyridine-3-sulfonamide
CID 86687550
2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164885750
N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
CID 71585636
1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758662
N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 86687370
5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586705
5-(4-chloro-2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)naphthalene-2-sulfonamide
CID 86687362

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 161114451) is 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1.[C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.[C-]#[N+]COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YMVDRXBQSOGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S.C14H17BClNO3.C13H9ClN4O2S.C2HF3O2/c1-23-13-29-19-11-15(22)2-4-18(19)21-17-5-3-16(10-14(17)6-9-25-21)30(28)27-20-7-8-24-12-26-20;1-13(2)14(3,4)20-15(19-13)11-7-6-10(16)8-12(11)18-9-17-5;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;3-2(4,5)1(6)7/h2-12H,13H2,(H,24,26,27);6-8H,9H2,1-4H3;1-8H,(H,15,17,18);(H,6,7).
What are the key properties of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 1164.24 g/mol, XLogP of 10.74, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161114451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).