2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C41H48F3N7O2 — CID 66586841

IUPAC2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C41H48F3N7O2/c1-48-18-21-50(22-19-48)23-20-49(2)29-31-9-6-10-32(24-31)40(53)47-37-13-12-35(51-16-4-3-5-17-51)27-36(37)38-26-33(14-15-45-38)39(52)46-28-30-8-7-11-34(25-30)41(42,43)44/h6-15,24-27H,3-5,16-23,28-29H2,1-2H3,(H,46,52)(H,47,53)
InChIKeyZCEZYNLHZRCNEM-UHFFFAOYSA-N
MW727.88 g/mol
LogP6.62
Rot. Bonds12

About 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586841) has the molecular formula C41H48F3N7O2 and a molecular weight of 727.88 g/mol. Its IUPAC name is 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66586841
Molecular FormulaC41H48F3N7O2
Molecular Weight727.88 g/mol
Exact Mass727.38
IUPAC Name2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C41H48F3N7O2/c1-48-18-21-50(22-19-48)23-20-49(2)29-31-9-6-10-32(24-31)40(53)47-37-13-12-35(51-16-4-3-5-17-51)27-36(37)38-26-33(14-15-45-38)39(52)46-28-30-8-7-11-34(25-30)41(42,43)44/h6-15,24-27H,3-5,16-23,28-29H2,1-2H3,(H,46,52)(H,47,53)
InChIKeyZCEZYNLHZRCNEM-UHFFFAOYSA-N
XLogP6.62
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586841) is 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is ZCEZYNLHZRCNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O2/c1-48-18-21-50(22-19-48)23-20-49(2)29-31-9-6-10-32(24-31)40(53)47-37-13-12-35(51-16-4-3-5-17-51)27-36(37)38-26-33(14-15-45-38)39(52)46-28-30-8-7-11-34(25-30)41(42,43)44/h6-15,24-27H,3-5,16-23,28-29H2,1-2H3,(H,46,52)(H,47,53).
What are the key properties of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 727.88 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).