N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide

C21H21F6N7O3 — CID 171493399

IUPACN-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
SMILESCN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-32(18(37)13-3-2-12-15(21(25,26)27)17(36)31-30-16(12)13)10-14(35)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-9,13H,2-7,10H2,1H3,(H,31,36)
InChIKeyLCYLJUKMQFJRFX-UHFFFAOYSA-N
MW533.43 g/mol
LogP1.43
Rot. Bonds4

About N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide

N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide (PubChem CID 171493399) has the molecular formula C21H21F6N7O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
PubChem CID171493399
Molecular FormulaC21H21F6N7O3
Molecular Weight533.43 g/mol
Exact Mass533.16
IUPAC NameN-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
SMILESCN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-32(18(37)13-3-2-12-15(21(25,26)27)17(36)31-30-16(12)13)10-14(35)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-9,13H,2-7,10H2,1H3,(H,31,36)
InChIKeyLCYLJUKMQFJRFX-UHFFFAOYSA-N
XLogP1.43
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The IUPAC name of N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide (CID 171493399) is N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide.
What is the SMILES notation for N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The canonical SMILES for N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide is CN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The InChIKey is LCYLJUKMQFJRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O3/c1-32(18(37)13-3-2-12-15(21(25,26)27)17(36)31-30-16(12)13)10-14(35)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-9,13H,2-7,10H2,1H3,(H,31,36).
What are the key properties of N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide is sourced from PubChem (CID 171493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).