acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C112H133ClF5N17O11 — CID 160529933

IUPACacetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC.C.CC(=O)Cl.CC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCNCC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CN)cc2F)ccn1.[2H]CF
InChIInChI=1S/C29H33FN4O3.C26H27FN4O2.C24H25FN4O.C15H21N3O4.C13H13FN2.C2H3ClO.CH3F.2CH4/c1-20-17-22(11-12-31-20)24-8-5-21(18-25(24)30)6-9-26(35)23-7-10-27(32-19-23)33-13-15-34(16-14-33)28(36)37-29(2,3)4;1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-7-25(33)22-5-8-26(29-17-22)31-13-11-30(12-14-31)19(2)32;1-17-14-19(8-9-27-17)21-5-2-18(15-22(21)25)3-6-23(30)20-4-7-24(28-16-20)29-12-10-26-11-13-29;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9-6-11(4-5-16-9)12-3-2-10(8-15)7-13(12)14;1-2(3)4;1-2;;/h5,7-8,10-12,17-19H,6,9,13-16H2,1-4H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;2,4-5,7-9,14-16,26H,3,6,10-13H2,1H3;4-5,10H,6-9H2,1-3H3,(H,19,20);2-7H,8,15H2,1H3;1H3;1H3;2*1H4/i;;;;;;1D;;
InChIKeyQVKGRTOKHVGZCQ-UMMGPYKBSA-N
MW2024.85 g/mol
LogP20.48
Rot. Bonds22

About acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 160529933) has the molecular formula C112H133ClF5N17O11 and a molecular weight of 2024.85 g/mol. Its IUPAC name is acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameacetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID160529933
Molecular FormulaC112H133ClF5N17O11
Molecular Weight2024.85 g/mol
Exact Mass2023.00
IUPAC Nameacetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC.C.CC(=O)Cl.CC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCNCC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CN)cc2F)ccn1.[2H]CF
InChIInChI=1S/C29H33FN4O3.C26H27FN4O2.C24H25FN4O.C15H21N3O4.C13H13FN2.C2H3ClO.CH3F.2CH4/c1-20-17-22(11-12-31-20)24-8-5-21(18-25(24)30)6-9-26(35)23-7-10-27(32-19-23)33-13-15-34(16-14-33)28(36)37-29(2,3)4;1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-7-25(33)22-5-8-26(29-17-22)31-13-11-30(12-14-31)19(2)32;1-17-14-19(8-9-27-17)21-5-2-18(15-22(21)25)3-6-23(30)20-4-7-24(28-16-20)29-12-10-26-11-13-29;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9-6-11(4-5-16-9)12-3-2-10(8-15)7-13(12)14;1-2(3)4;1-2;;/h5,7-8,10-12,17-19H,6,9,13-16H2,1-4H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;2,4-5,7-9,14-16,26H,3,6,10-13H2,1H3;4-5,10H,6-9H2,1-3H3,(H,19,20);2-7H,8,15H2,1H3;1H3;1H3;2*1H4/i;;;;;;1D;;
InChIKeyQVKGRTOKHVGZCQ-UMMGPYKBSA-N
XLogP20.48
TPSA339.10 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.85
LogP ≤ 520.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 86679720
tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 158594576
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
1-(6-methyl-3-pyridinyl)ethanone;piperazine;1-(6-piperazin-1-yl-3-pyridinyl)ethanone
CID 160768600

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 160529933) is acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is C.C.CC(=O)Cl.CC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CCC(=O)c3ccc(N4CCNCC4)nc3)cc2F)ccn1.Cc1cc(-c2ccc(CN)cc2F)ccn1.[2H]CF.
What is the InChIKey of acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QVKGRTOKHVGZCQ-UMMGPYKBSA-N. The full InChI is InChI=1S/C29H33FN4O3.C26H27FN4O2.C24H25FN4O.C15H21N3O4.C13H13FN2.C2H3ClO.CH3F.2CH4/c1-20-17-22(11-12-31-20)24-8-5-21(18-25(24)30)6-9-26(35)23-7-10-27(32-19-23)33-13-15-34(16-14-33)28(36)37-29(2,3)4;1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-7-25(33)22-5-8-26(29-17-22)31-13-11-30(12-14-31)19(2)32;1-17-14-19(8-9-27-17)21-5-2-18(15-22(21)25)3-6-23(30)20-4-7-24(28-16-20)29-12-10-26-11-13-29;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9-6-11(4-5-16-9)12-3-2-10(8-15)7-13(12)14;1-2(3)4;1-2;;/h5,7-8,10-12,17-19H,6,9,13-16H2,1-4H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;2,4-5,7-9,14-16,26H,3,6,10-13H2,1H3;4-5,10H,6-9H2,1-3H3,(H,19,20);2-7H,8,15H2,1H3;1H3;1H3;2*1H4/i;;;;;;1D;;.
What are the key properties of acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 2024.85 g/mol, XLogP of 20.48, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;1-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one;tert-butyl 4-[5-[3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propanoyl]-2-pyridinyl]piperazine-1-carboxylate;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)propan-1-one;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).