1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine

C44H38BBr3Cl2F2N8O4 — CID 159118295

IUPAC1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine
SMILESBrc1ccnc(Br)n1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.O=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(Br)n3)cc(F)c21
InChIInChI=1S/C21H23BClFN2O3.C19H13BrClFN4O.C4H2Br2N2/c1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;20-19-24-6-3-15(25-19)13-8-11-4-7-26(17(11)14(22)9-13)16(27)10-12-2-1-5-23-18(12)21;5-3-1-2-7-4(6)8-3/h5-6,8,10,12H,7,9,11H2,1-4H3;1-3,5-6,8-9H,4,7,10H2;1-2H
InChIKeyKFIZJGVRZKBFLG-UHFFFAOYSA-N
MW1102.27 g/mol
LogP9.53
Rot. Bonds6

About 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine

1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine (PubChem CID 159118295) has the molecular formula C44H38BBr3Cl2F2N8O4 and a molecular weight of 1102.27 g/mol. Its IUPAC name is 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine.

Molecular Properties

Compound Name1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine
PubChem CID159118295
Molecular FormulaC44H38BBr3Cl2F2N8O4
Molecular Weight1102.27 g/mol
Exact Mass1098.00
IUPAC Name1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine
SMILESBrc1ccnc(Br)n1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.O=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(Br)n3)cc(F)c21
InChIInChI=1S/C21H23BClFN2O3.C19H13BrClFN4O.C4H2Br2N2/c1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;20-19-24-6-3-15(25-19)13-8-11-4-7-26(17(11)14(22)9-13)16(27)10-12-2-1-5-23-18(12)21;5-3-1-2-7-4(6)8-3/h5-6,8,10,12H,7,9,11H2,1-4H3;1-3,5-6,8-9H,4,7,10H2;1-2H
InChIKeyKFIZJGVRZKBFLG-UHFFFAOYSA-N
XLogP9.53
TPSA136.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.27
LogP ≤ 59.53
H-Bond Donors ≤ 50
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 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine?
The IUPAC name of 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine (CID 159118295) is 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine.
What is the SMILES notation for 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine?
The canonical SMILES for 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine is Brc1ccnc(Br)n1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.O=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(Br)n3)cc(F)c21.
What is the InChIKey of 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine?
The InChIKey is KFIZJGVRZKBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BClFN2O3.C19H13BrClFN4O.C4H2Br2N2/c1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;20-19-24-6-3-15(25-19)13-8-11-4-7-26(17(11)14(22)9-13)16(27)10-12-2-1-5-23-18(12)21;5-3-1-2-7-4(6)8-3/h5-6,8,10,12H,7,9,11H2,1-4H3;1-3,5-6,8-9H,4,7,10H2;1-2H.
What are the key properties of 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine?
1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine has a molecular weight of 1102.27 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromopyrimidin-4-yl)-7-fluoro-2,3-dihydroindol-1-yl]-2-(2-chloro-3-pyridinyl)ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone;2,4-dibromopyrimidine is sourced from PubChem (CID 159118295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).