2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine

C48H65ClFN7O4 — CID 177212022

IUPAC2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine
SMILESC=N/C=C1/C(c2ccc(CN3CCN(CCCOCCCc4ccc(C(CCC=O)C(=O)NC)cc4)CC3)cc2)=CN=C1Nc1cc(F)cc(Cl)c1.CN.OC1CCCCC1
InChIInChI=1S/C41H48ClFN6O3.C6H12O.CH5N/c1-44-27-39-38(28-46-40(39)47-36-25-34(42)24-35(43)26-36)33-14-10-31(11-15-33)29-49-19-17-48(18-20-49)16-5-23-52-22-4-6-30-8-12-32(13-9-30)37(7-3-21-50)41(51)45-2;7-6-4-2-1-3-5-6;1-2/h8-15,21,24-28,37H,1,3-7,16-20,22-23,29H2,2H3,(H,45,51)(H,46,47);6-7H,1-5H2;2H2,1H3/b39-27-;;
InChIKeyIQMZDLWRYCUGRW-QBLJGACVSA-N
MW858.54 g/mol
LogP7.78
Rot. Bonds18

About 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine

2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine (PubChem CID 177212022) has the molecular formula C48H65ClFN7O4 and a molecular weight of 858.54 g/mol. Its IUPAC name is 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine.

Molecular Properties

Compound Name2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine
PubChem CID177212022
Molecular FormulaC48H65ClFN7O4
Molecular Weight858.54 g/mol
Exact Mass857.48
IUPAC Name2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine
SMILESC=N/C=C1/C(c2ccc(CN3CCN(CCCOCCCc4ccc(C(CCC=O)C(=O)NC)cc4)CC3)cc2)=CN=C1Nc1cc(F)cc(Cl)c1.CN.OC1CCCCC1
InChIInChI=1S/C41H48ClFN6O3.C6H12O.CH5N/c1-44-27-39-38(28-46-40(39)47-36-25-34(42)24-35(43)26-36)33-14-10-31(11-15-33)29-49-19-17-48(18-20-49)16-5-23-52-22-4-6-30-8-12-32(13-9-30)37(7-3-21-50)41(51)45-2;7-6-4-2-1-3-5-6;1-2/h8-15,21,24-28,37H,1,3-7,16-20,22-23,29H2,2H3,(H,45,51)(H,46,47);6-7H,1-5H2;2H2,1H3/b39-27-;;
InChIKeyIQMZDLWRYCUGRW-QBLJGACVSA-N
XLogP7.78
TPSA144.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.54
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine with MolForge

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Related Compounds

2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol
CID 177212067
4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol
CID 177212297
3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione
CID 177212024
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 177212223
1-[3-[3-[3-(4-chlorophenyl)propoxy]propoxy]propyl]piperidine
CID 175675428
1-[3-[3-(4-fluoro-3-methylphenyl)propoxy]propyl]pyrrolidine
CID 11978616
3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide
CID 177212007
1-[3-[3-(4-chloro-3-methylphenyl)propoxy]propyl]piperidine
CID 146327178
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]piperidin-4-ol
CID 71034592
8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine?
The IUPAC name of 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine (CID 177212022) is 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine.
What is the SMILES notation for 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine?
The canonical SMILES for 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine is C=N/C=C1/C(c2ccc(CN3CCN(CCCOCCCc4ccc(C(CCC=O)C(=O)NC)cc4)CC3)cc2)=CN=C1Nc1cc(F)cc(Cl)c1.CN.OC1CCCCC1.
What is the InChIKey of 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine?
The InChIKey is IQMZDLWRYCUGRW-QBLJGACVSA-N. The full InChI is InChI=1S/C41H48ClFN6O3.C6H12O.CH5N/c1-44-27-39-38(28-46-40(39)47-36-25-34(42)24-35(43)26-36)33-14-10-31(11-15-33)29-49-19-17-48(18-20-49)16-5-23-52-22-4-6-30-8-12-32(13-9-30)37(7-3-21-50)41(51)45-2;7-6-4-2-1-3-5-6;1-2/h8-15,21,24-28,37H,1,3-7,16-20,22-23,29H2,2H3,(H,45,51)(H,46,47);6-7H,1-5H2;2H2,1H3/b39-27-;;.
What are the key properties of 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine?
2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine has a molecular weight of 858.54 g/mol, XLogP of 7.78, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[4-[[4-[(4Z)-5-(3-chloro-5-fluoroanilino)-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenyl]-N-methyl-5-oxopentanamide;cyclohexanol;methanamine is sourced from PubChem (CID 177212022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).