6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C40H47F3N8O2 — CID 66588051

IUPAC6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C40H47F3N8O2/c1-48-18-21-50(22-19-48)23-20-49(2)28-32-10-7-11-36(46-32)39(53)47-35-13-12-33(51-16-4-3-5-17-51)26-34(35)37-25-30(14-15-44-37)38(52)45-27-29-8-6-9-31(24-29)40(41,42)43/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,45,52)(H,47,53)
InChIKeyPUIVTBFVWBBNOJ-UHFFFAOYSA-N
MW728.86 g/mol
LogP6.01
Rot. Bonds12

About 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66588051) has the molecular formula C40H47F3N8O2 and a molecular weight of 728.86 g/mol. Its IUPAC name is 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66588051
Molecular FormulaC40H47F3N8O2
Molecular Weight728.86 g/mol
Exact Mass728.38
IUPAC Name6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C40H47F3N8O2/c1-48-18-21-50(22-19-48)23-20-49(2)28-32-10-7-11-36(46-32)39(53)47-35-13-12-33(51-16-4-3-5-17-51)26-34(35)37-25-30(14-15-44-37)38(52)45-27-29-8-6-9-31(24-29)40(41,42)43/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,45,52)(H,47,53)
InChIKeyPUIVTBFVWBBNOJ-UHFFFAOYSA-N
XLogP6.01
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66588051) is 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1.
What is the InChIKey of 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is PUIVTBFVWBBNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N8O2/c1-48-18-21-50(22-19-48)23-20-49(2)28-32-10-7-11-36(46-32)39(53)47-35-13-12-33(51-16-4-3-5-17-51)26-34(35)37-25-30(14-15-44-37)38(52)45-27-29-8-6-9-31(24-29)40(41,42)43/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,45,52)(H,47,53).
What are the key properties of 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 728.86 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66588051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).