2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide

C43H56BrFN8O3 — CID 177353650

IUPAC2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)Nc1cnc(N2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C/C(C)=C/c6c(Br)ccnc6C)CC5)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C43H56BrFN8O3/c1-30(25-37-31(2)47-15-10-38(37)44)28-50-16-13-34(14-17-50)33-6-8-35(9-7-33)43(56)53-18-11-32(12-19-53)29-51-20-22-52(23-21-51)41-39(45)26-36(27-48-41)49-40(5-4-24-54)42(55)46-3/h6-10,15,24-27,32,34,40,49H,4-5,11-14,16-23,28-29H2,1-3H3,(H,46,55)/b30-25+
InChIKeyOAZRVCFEZYZMPC-QCWLDUFUSA-N
MW831.88 g/mol
LogP6.15
Rot. Bonds14

About 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide

2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide (PubChem CID 177353650) has the molecular formula C43H56BrFN8O3 and a molecular weight of 831.88 g/mol. Its IUPAC name is 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
PubChem CID177353650
Molecular FormulaC43H56BrFN8O3
Molecular Weight831.88 g/mol
Exact Mass830.36
IUPAC Name2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)Nc1cnc(N2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C/C(C)=C/c6c(Br)ccnc6C)CC5)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C43H56BrFN8O3/c1-30(25-37-31(2)47-15-10-38(37)44)28-50-16-13-34(14-17-50)33-6-8-35(9-7-33)43(56)53-18-11-32(12-19-53)29-51-20-22-52(23-21-51)41-39(45)26-36(27-48-41)49-40(5-4-24-54)42(55)46-3/h6-10,15,24-27,32,34,40,49H,4-5,11-14,16-23,28-29H2,1-3H3,(H,46,55)/b30-25+
InChIKeyOAZRVCFEZYZMPC-QCWLDUFUSA-N
XLogP6.15
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide 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

NX-5948
CID 156464216
US9656988, Example 305
CID 118114674
(M)-2-[4-[(2S,5R-2,5-Dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-d]pyrimidin-7-yl]-N-methyl-benzamide
CID 153292463
(M)-2-[4-[(2S,5R)-2,5-Dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 153292571
US20240043448, Example 19a
CID 156295593
US20240043448, Example 19b
CID 171362513
[4-[5-(6-Amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
CID 68048844
[4-[2-Ethyl-3-[6-(methylamino)-3-pyridinyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 68374008
[4-[2-Ethyl-3-[6-(methylamino)-3-pyridinyl]-4-pyridinyl]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68374011
5-[1-[methyl-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-phenylpyridine-2-carboxamide
CID 71238490
2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 87269702
3-[4-(1-Cyclopentylpiperidin-4-yl)anilino]-5-[3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118114675

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide (CID 177353650) is 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)Nc1cnc(N2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C/C(C)=C/c6c(Br)ccnc6C)CC5)cc4)CC3)CC2)c(F)c1.
What is the InChIKey of 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide?
The InChIKey is OAZRVCFEZYZMPC-QCWLDUFUSA-N. The full InChI is InChI=1S/C43H56BrFN8O3/c1-30(25-37-31(2)47-15-10-38(37)44)28-50-16-13-34(14-17-50)33-6-8-35(9-7-33)43(56)53-18-11-32(12-19-53)29-51-20-22-52(23-21-51)41-39(45)26-36(27-48-41)49-40(5-4-24-54)42(55)46-3/h6-10,15,24-27,32,34,40,49H,4-5,11-14,16-23,28-29H2,1-3H3,(H,46,55)/b30-25+.
What are the key properties of 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide?
2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide has a molecular weight of 831.88 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[[1-[4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]amino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177353650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).