(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide

C33H38F2N4O2 — CID 143502645

IUPAC(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide
SMILESC#C/C=c1/c(C(=O)NCc2cccc(F)c2)cn(CCCN2CCCN(Cc3ccc(F)cc3)CC2)/c1=C(/C)OC
InChIInChI=1S/C33H38F2N4O2/c1-4-8-30-31(33(40)36-22-27-9-5-10-29(35)21-27)24-39(32(30)25(2)41-3)18-7-16-37-15-6-17-38(20-19-37)23-26-11-13-28(34)14-12-26/h1,5,8-14,21,24H,6-7,15-20,22-23H2,2-3H3,(H,36,40)/b30-8-,32-25-
InChIKeyQEDHKJGPGVKJOL-XZGIRPEUSA-N
MW560.69 g/mol
LogP3.48
Rot. Bonds10

About (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide

(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide (PubChem CID 143502645) has the molecular formula C33H38F2N4O2 and a molecular weight of 560.69 g/mol. Its IUPAC name is (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide.

Molecular Properties

Compound Name(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide
PubChem CID143502645
Molecular FormulaC33H38F2N4O2
Molecular Weight560.69 g/mol
Exact Mass560.30
IUPAC Name(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide
SMILESC#C/C=c1/c(C(=O)NCc2cccc(F)c2)cn(CCCN2CCCN(Cc3ccc(F)cc3)CC2)/c1=C(/C)OC
InChIInChI=1S/C33H38F2N4O2/c1-4-8-30-31(33(40)36-22-27-9-5-10-29(35)21-27)24-39(32(30)25(2)41-3)18-7-16-37-15-6-17-38(20-19-37)23-26-11-13-28(34)14-12-26/h1,5,8-14,21,24H,6-7,15-20,22-23H2,2-3H3,(H,36,40)/b30-8-,32-25-
InChIKeyQEDHKJGPGVKJOL-XZGIRPEUSA-N
XLogP3.48
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide with MolForge

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Related Compounds

1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967931
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
2,6-difluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 51232553
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86967117
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 56545217
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968192
1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane
CID 143502642
N-[(3-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 110229075

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide?
The IUPAC name of (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide (CID 143502645) is (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide.
What is the SMILES notation for (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide?
The canonical SMILES for (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide is C#C/C=c1/c(C(=O)NCc2cccc(F)c2)cn(CCCN2CCCN(Cc3ccc(F)cc3)CC2)/c1=C(/C)OC.
What is the InChIKey of (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide?
The InChIKey is QEDHKJGPGVKJOL-XZGIRPEUSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-4-8-30-31(33(40)36-22-27-9-5-10-29(35)21-27)24-39(32(30)25(2)41-3)18-7-16-37-15-6-17-38(20-19-37)23-26-11-13-28(34)14-12-26/h1,5,8-14,21,24H,6-7,15-20,22-23H2,2-3H3,(H,36,40)/b30-8-,32-25-.
What are the key properties of (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide?
(4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide has a molecular weight of 560.69 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-N-[(3-fluorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-5-(1-methoxyethylidene)-4-prop-2-ynylidenepyrrole-3-carboxamide is sourced from PubChem (CID 143502645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).