(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine

C87H87BBrCl5F6N10O13 — CID 158211151

IUPAC(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(N)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)c2F)c1.CC(=O)c1ccc(Cl)c(B(O)O)c1.CC(C)=C(Cl)N(C)C.NC(=O)c1nn(CC(=O)O)c2ccccc12.Nc1cccc(Br)c1F
InChIInChI=1S/C24H25ClF2N2O4.C19H17ClF2N2O2.C14H11ClFNO.C10H9N3O3.C8H8BClO3.C6H5BrFN.C6H12ClN/c1-13(30)14-8-9-18(25)17(10-14)16-6-5-7-19(21(16)27)28-22(31)20-11-15(26)12-29(20)23(32)33-24(2,3)4;1-10(25)11-5-6-15(20)14(7-11)13-3-2-4-16(18(13)22)24-19(26)17-8-12(21)9-23-17;1-8(18)9-5-6-12(15)11(7-9)10-3-2-4-13(17)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(11)6-2-3-8(10)7(4-6)9(12)13;7-4-2-1-3-5(9)6(4)8;1-5(2)6(7)8(3)4/h5-10,15,20H,11-12H2,1-4H3,(H,28,31);2-7,12,17,23H,8-9H2,1H3,(H,24,26);2-7H,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);2-4,12-13H,1H3;1-3H,9H2;1-4H3/t15-,20+;12-,17+;;;;;/m11...../s1
InChIKeyGCCCAWXOYPDXNN-YCTCPSLESA-N
MW1862.68 g/mol
LogP18.20
Rot. Bonds16

About (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine

(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine (PubChem CID 158211151) has the molecular formula C87H87BBrCl5F6N10O13 and a molecular weight of 1862.68 g/mol. Its IUPAC name is (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine.

Molecular Properties

Compound Name(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine
PubChem CID158211151
Molecular FormulaC87H87BBrCl5F6N10O13
Molecular Weight1862.68 g/mol
Exact Mass1858.41
IUPAC Name(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(N)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)c2F)c1.CC(=O)c1ccc(Cl)c(B(O)O)c1.CC(C)=C(Cl)N(C)C.NC(=O)c1nn(CC(=O)O)c2ccccc12.Nc1cccc(Br)c1F
InChIInChI=1S/C24H25ClF2N2O4.C19H17ClF2N2O2.C14H11ClFNO.C10H9N3O3.C8H8BClO3.C6H5BrFN.C6H12ClN/c1-13(30)14-8-9-18(25)17(10-14)16-6-5-7-19(21(16)27)28-22(31)20-11-15(26)12-29(20)23(32)33-24(2,3)4;1-10(25)11-5-6-15(20)14(7-11)13-3-2-4-16(18(13)22)24-19(26)17-8-12(21)9-23-17;1-8(18)9-5-6-12(15)11(7-9)10-3-2-4-13(17)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(11)6-2-3-8(10)7(4-6)9(12)13;7-4-2-1-3-5(9)6(4)8;1-5(2)6(7)8(3)4/h5-10,15,20H,11-12H2,1-4H3,(H,28,31);2-7,12,17,23H,8-9H2,1H3,(H,24,26);2-7H,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);2-4,12-13H,1H3;1-3H,9H2;1-4H3/t15-,20+;12-,17+;;;;;/m11...../s1
InChIKeyGCCCAWXOYPDXNN-YCTCPSLESA-N
XLogP18.20
TPSA362.00 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001862.68
LogP ≤ 518.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine?
The IUPAC name of (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine (CID 158211151) is (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine.
What is the SMILES notation for (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine?
The canonical SMILES for (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine is CC(=O)c1ccc(Cl)c(-c2cccc(N)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3)c2F)c1.CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)c2F)c1.CC(=O)c1ccc(Cl)c(B(O)O)c1.CC(C)=C(Cl)N(C)C.NC(=O)c1nn(CC(=O)O)c2ccccc12.Nc1cccc(Br)c1F.
What is the InChIKey of (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine?
The InChIKey is GCCCAWXOYPDXNN-YCTCPSLESA-N. The full InChI is InChI=1S/C24H25ClF2N2O4.C19H17ClF2N2O2.C14H11ClFNO.C10H9N3O3.C8H8BClO3.C6H5BrFN.C6H12ClN/c1-13(30)14-8-9-18(25)17(10-14)16-6-5-7-19(21(16)27)28-22(31)20-11-15(26)12-29(20)23(32)33-24(2,3)4;1-10(25)11-5-6-15(20)14(7-11)13-3-2-4-16(18(13)22)24-19(26)17-8-12(21)9-23-17;1-8(18)9-5-6-12(15)11(7-9)10-3-2-4-13(17)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(11)6-2-3-8(10)7(4-6)9(12)13;7-4-2-1-3-5(9)6(4)8;1-5(2)6(7)8(3)4/h5-10,15,20H,11-12H2,1-4H3,(H,28,31);2-7,12,17,23H,8-9H2,1H3,(H,24,26);2-7H,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);2-4,12-13H,1H3;1-3H,9H2;1-4H3/t15-,20+;12-,17+;;;;;/m11...../s1.
What are the key properties of (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine?
(5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine has a molecular weight of 1862.68 g/mol, XLogP of 18.20, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-chlorophenyl)boronic acid;(2S,4R)-N-[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;1-[3-(3-amino-2-fluorophenyl)-4-chlorophenyl]ethanone;3-bromo-2-fluoroaniline;tert-butyl (2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-chloro-N,N,2-trimethylprop-1-en-1-amine is sourced from PubChem (CID 158211151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).