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

C41H47F3N8O3 — CID 66587956

IUPAC6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C41H47F3N8O3/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)28-33-10-7-11-37(47-33)40(55)48-36-13-12-34(52-16-4-3-5-17-52)26-35(36)38-25-31(14-15-45-38)39(54)46-27-30-8-6-9-32(24-30)41(42,43)44/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,46,54)(H,48,55)
InChIKeyWXBJTPFWBFCKGE-UHFFFAOYSA-N
MW756.87 g/mol
LogP5.93
Rot. Bonds12

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

6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66587956) has the molecular formula C41H47F3N8O3 and a molecular weight of 756.87 g/mol. Its IUPAC name is 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66587956
Molecular FormulaC41H47F3N8O3
Molecular Weight756.87 g/mol
Exact Mass756.37
IUPAC Name6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C41H47F3N8O3/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)28-33-10-7-11-37(47-33)40(55)48-36-13-12-34(52-16-4-3-5-17-52)26-35(36)38-25-31(14-15-45-38)39(54)46-27-30-8-6-9-32(24-30)41(42,43)44/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,46,54)(H,48,55)
InChIKeyWXBJTPFWBFCKGE-UHFFFAOYSA-N
XLogP5.93
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66587956) is 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]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-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CC(=O)N1CCN(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-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is WXBJTPFWBFCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N8O3/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)28-33-10-7-11-37(47-33)40(55)48-36-13-12-34(52-16-4-3-5-17-52)26-35(36)38-25-31(14-15-45-38)39(54)46-27-30-8-6-9-32(24-30)41(42,43)44/h6-15,24-26H,3-5,16-23,27-28H2,1-2H3,(H,46,54)(H,48,55).
What are the key properties of 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 756.87 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66587956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).