(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide

C59H88F2N8O3 — CID 177355905

IUPAC(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide
SMILESC=CCCC(Nc1ccc(C)c(F)c1)C(=O)NC.CC.CCCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3CCN(C/C(C)=C/c4c(N(C)/C=C\C(=C/C=O)NC)ccnc4C)CC3)c(F)c2)CC1
InChIInChI=1S/C43H63FN6O2.C14H19FN2O.C2H6/c1-8-10-20-48(19-9-2)31-35-12-24-50(25-13-35)43(52)37-28-33(4)42(40(44)29-37)36-14-22-49(23-15-36)30-32(3)27-39-34(5)46-18-11-41(39)47(7)21-16-38(45-6)17-26-51;1-4-5-6-13(14(18)16-3)17-11-8-7-10(2)12(15)9-11;1-2/h11,16-18,21,26-29,35-36,45H,8-10,12-15,19-20,22-25,30-31H2,1-7H3;4,7-9,13,17H,1,5-6H2,2-3H3,(H,16,18);1-2H3/b21-16-,32-27+,38-17+;;
InChIKeyINKYMLUCERYQQG-ZNYWIOOESA-N
MW995.40 g/mol
LogP11.39
Rot. Bonds23

About (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide

(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide (PubChem CID 177355905) has the molecular formula C59H88F2N8O3 and a molecular weight of 995.40 g/mol. Its IUPAC name is (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide.

Molecular Properties

Compound Name(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide
PubChem CID177355905
Molecular FormulaC59H88F2N8O3
Molecular Weight995.40 g/mol
Exact Mass994.69
IUPAC Name(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide
SMILESC=CCCC(Nc1ccc(C)c(F)c1)C(=O)NC.CC.CCCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3CCN(C/C(C)=C/c4c(N(C)/C=C\C(=C/C=O)NC)ccnc4C)CC3)c(F)c2)CC1
InChIInChI=1S/C43H63FN6O2.C14H19FN2O.C2H6/c1-8-10-20-48(19-9-2)31-35-12-24-50(25-13-35)43(52)37-28-33(4)42(40(44)29-37)36-14-22-49(23-15-36)30-32(3)27-39-34(5)46-18-11-41(39)47(7)21-16-38(45-6)17-26-51;1-4-5-6-13(14(18)16-3)17-11-8-7-10(2)12(15)9-11;1-2/h11,16-18,21,26-29,35-36,45H,8-10,12-15,19-20,22-25,30-31H2,1-7H3;4,7-9,13,17H,1,5-6H2,2-3H3,(H,16,18);1-2H3/b21-16-,32-27+,38-17+;;
InChIKeyINKYMLUCERYQQG-ZNYWIOOESA-N
XLogP11.39
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.40
LogP ≤ 511.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide?
The IUPAC name of (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide (CID 177355905) is (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide.
What is the SMILES notation for (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide?
The canonical SMILES for (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide is C=CCCC(Nc1ccc(C)c(F)c1)C(=O)NC.CC.CCCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3CCN(C/C(C)=C/c4c(N(C)/C=C\C(=C/C=O)NC)ccnc4C)CC3)c(F)c2)CC1.
What is the InChIKey of (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide?
The InChIKey is INKYMLUCERYQQG-ZNYWIOOESA-N. The full InChI is InChI=1S/C43H63FN6O2.C14H19FN2O.C2H6/c1-8-10-20-48(19-9-2)31-35-12-24-50(25-13-35)43(52)37-28-33(4)42(40(44)29-37)36-14-22-49(23-15-36)30-32(3)27-39-34(5)46-18-11-41(39)47(7)21-16-38(45-6)17-26-51;1-4-5-6-13(14(18)16-3)17-11-8-7-10(2)12(15)9-11;1-2/h11,16-18,21,26-29,35-36,45H,8-10,12-15,19-20,22-25,30-31H2,1-7H3;4,7-9,13,17H,1,5-6H2,2-3H3,(H,16,18);1-2H3/b21-16-,32-27+,38-17+;;.
What are the key properties of (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide?
(2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide has a molecular weight of 995.40 g/mol, XLogP of 11.39, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[[3-[(E)-3-[4-[4-[4-[[butyl(propyl)amino]methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-methylamino]-3-(methylamino)penta-2,4-dienal;ethane;2-(3-fluoro-4-methylanilino)-N-methylhex-5-enamide is sourced from PubChem (CID 177355905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).