5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine

C48H60Br2F4N8O7 — CID 157059584

IUPAC5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cc2Br)CC1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C24H29BrF2N4O3.C15H20BrN3O4.C9H11F2N/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4;1-15(2,3)23-14(22)19-6-4-18(5-7-19)12-11(16)8-10(9-17-12)13(20)21;1-2-12-6-7-3-4-8(10)9(11)5-7/h6-7,12-14H,5,8-11,15H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);3-5,12H,2,6H2,1H3
InChIKeyABEAYIRRGHTWPN-UHFFFAOYSA-N
MW1096.86 g/mol
LogP9.52
Rot. Bonds10

About 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine

5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine (PubChem CID 157059584) has the molecular formula C48H60Br2F4N8O7 and a molecular weight of 1096.86 g/mol. Its IUPAC name is 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine
PubChem CID157059584
Molecular FormulaC48H60Br2F4N8O7
Molecular Weight1096.86 g/mol
Exact Mass1094.29
IUPAC Name5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cc2Br)CC1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C24H29BrF2N4O3.C15H20BrN3O4.C9H11F2N/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4;1-15(2,3)23-14(22)19-6-4-18(5-7-19)12-11(16)8-10(9-17-12)13(20)21;1-2-12-6-7-3-4-8(10)9(11)5-7/h6-7,12-14H,5,8-11,15H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);3-5,12H,2,6H2,1H3
InChIKeyABEAYIRRGHTWPN-UHFFFAOYSA-N
XLogP9.52
TPSA160.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.86
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;3-ethyl-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide;1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propan-1-one;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 158290343
2-Aminopyridine-3-carboxylic acid;2-(1-bromoethyl)-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethyl-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethylpyrido[2,3-d][1,3]oxazin-4-one;3-(4-fluorophenyl)-2-[1-(methylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one;1-[1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 160981598
Tert-butyl 4-[3-acetyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161979217
1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 68861405
5-Bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 69245325
N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
CID 69248483
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;methane
CID 144625201
6-amino-5-bromo-N-methyl-N-propylpyridine-3-carboxamide;6-amino-5-bromopyridine-3-carboxylic acid;tert-butyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-bromopyridine-3-carboxylate
CID 157373417
6-(benzylamino)-N-[6-(benzylamino)-2-pyridinyl]pyridine-3-carboxamide;6-N-[[6-(benzylamino)-3-pyridinyl]methyl]pyridine-2,6-diamine;6-bromo-N-(6-bromo-2-pyridinyl)pyridine-3-carboxamide;6-bromopyridin-2-amine;6-bromopyridine-3-carboxylic acid;methane
CID 157451491
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;deuterio(fluoro)methane
CID 157516391
6-bromo-N-(5-bromo-2-pyridinyl)pyridine-3-carboxamide;5-bromopyridin-2-amine;6-bromopyridine-3-carboxylic acid;5-butyl-N-[[6-(propylamino)-3-pyridinyl]methyl]pyridin-2-amine;N-(5-butyl-2-pyridinyl)-6-(propylamino)pyridine-3-carboxamide;methane
CID 157821957
tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 158008323

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine (CID 157059584) is 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cc2Br)CC1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.CCNCc1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine?
The InChIKey is ABEAYIRRGHTWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N4O3.C15H20BrN3O4.C9H11F2N/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4;1-15(2,3)23-14(22)19-6-4-18(5-7-19)12-11(16)8-10(9-17-12)13(20)21;1-2-12-6-7-3-4-8(10)9(11)5-7/h6-7,12-14H,5,8-11,15H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);3-5,12H,2,6H2,1H3.
What are the key properties of 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine?
5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine has a molecular weight of 1096.86 g/mol, XLogP of 9.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 157059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).