N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide

C21H23F6N7O2 — CID 171493228

IUPACN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide
SMILESCN(C(=O)CNC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H23F6N7O2/c1-33(14-3-2-13-16(21(25,26)27)18(36)32-31-17(13)14)15(35)10-28-12-4-6-34(7-5-12)19-29-8-11(9-30-19)20(22,23)24/h8-9,12,14,28H,2-7,10H2,1H3,(H,32,36)
InChIKeyPBYIPTKISQLUEP-UHFFFAOYSA-N
MW519.45 g/mol
LogP2.30
Rot. Bonds5

About N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide

N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide (PubChem CID 171493228) has the molecular formula C21H23F6N7O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide
PubChem CID171493228
Molecular FormulaC21H23F6N7O2
Molecular Weight519.45 g/mol
Exact Mass519.18
IUPAC NameN-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide
SMILESCN(C(=O)CNC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H23F6N7O2/c1-33(14-3-2-13-16(21(25,26)27)18(36)32-31-17(13)14)15(35)10-28-12-4-6-34(7-5-12)19-29-8-11(9-30-19)20(22,23)24/h8-9,12,14,28H,2-7,10H2,1H3,(H,32,36)
InChIKeyPBYIPTKISQLUEP-UHFFFAOYSA-N
XLogP2.30
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide?
The IUPAC name of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide (CID 171493228) is N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide.
What is the SMILES notation for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide?
The canonical SMILES for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide is CN(C(=O)CNC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide?
The InChIKey is PBYIPTKISQLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N7O2/c1-33(14-3-2-13-16(21(25,26)27)18(36)32-31-17(13)14)15(35)10-28-12-4-6-34(7-5-12)19-29-8-11(9-30-19)20(22,23)24/h8-9,12,14,28H,2-7,10H2,1H3,(H,32,36).
What are the key properties of N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide?
N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide has a molecular weight of 519.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide is sourced from PubChem (CID 171493228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).