N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C44H61F3N8O6 — CID 175796199

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cc(-c2ccc(CN3CCN(CC(=O)NCCN4CCNCC4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H60N8O4.C2HF3O2/c1-5-50(36-10-22-54-23-11-36)39-26-35(25-37(32(39)4)41(52)45-27-38-30(2)24-31(3)46-42(38)53)34-8-6-33(7-9-34)28-48-18-20-49(21-19-48)29-40(51)44-14-17-47-15-12-43-13-16-47;3-2(4,5)1(6)7/h6-9,24-26,36,43H,5,10-23,27-29H2,1-4H3,(H,44,51)(H,45,52)(H,46,53);(H,6,7)
InChIKeyIMWQZLSVAPYOCR-UHFFFAOYSA-N
MW855.02 g/mol
LogP3.67
Rot. Bonds14

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175796199) has the molecular formula C44H61F3N8O6 and a molecular weight of 855.02 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID175796199
Molecular FormulaC44H61F3N8O6
Molecular Weight855.02 g/mol
Exact Mass854.47
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cc(-c2ccc(CN3CCN(CC(=O)NCCN4CCNCC4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H60N8O4.C2HF3O2/c1-5-50(36-10-22-54-23-11-36)39-26-35(25-37(32(39)4)41(52)45-27-38-30(2)24-31(3)46-42(38)53)34-8-6-33(7-9-34)28-48-18-20-49(21-19-48)29-40(51)44-14-17-47-15-12-43-13-16-47;3-2(4,5)1(6)7/h6-9,24-26,36,43H,5,10-23,27-29H2,1-4H3,(H,44,51)(H,45,52)(H,46,53);(H,6,7)
InChIKeyIMWQZLSVAPYOCR-UHFFFAOYSA-N
XLogP3.67
TPSA162.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.02
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 175796199) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CCN(c1cc(-c2ccc(CN3CCN(CC(=O)NCCN4CCNCC4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IMWQZLSVAPYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N8O4.C2HF3O2/c1-5-50(36-10-22-54-23-11-36)39-26-35(25-37(32(39)4)41(52)45-27-38-30(2)24-31(3)46-42(38)53)34-8-6-33(7-9-34)28-48-18-20-49(21-19-48)29-40(51)44-14-17-47-15-12-43-13-16-47;3-2(4,5)1(6)7/h6-9,24-26,36,43H,5,10-23,27-29H2,1-4H3,(H,44,51)(H,45,52)(H,46,53);(H,6,7).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 855.02 g/mol, XLogP of 3.67, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).