N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C22H25F6N7O2 — CID 171648242

IUPACN-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCN(C(=O)CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F6N7O2/c1-33(14-4-7-34(8-5-14)20-29-10-13(11-30-20)21(23,24)25)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37)
InChIKeyDSYRDWLFZHPVIU-UHFFFAOYSA-N
MW533.48 g/mol
LogP2.86
Rot. Bonds5

About N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 171648242) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
PubChem CID171648242
Molecular FormulaC22H25F6N7O2
Molecular Weight533.48 g/mol
Exact Mass533.20
IUPAC NameN-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCN(C(=O)CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F6N7O2/c1-33(14-4-7-34(8-5-14)20-29-10-13(11-30-20)21(23,24)25)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37)
InChIKeyDSYRDWLFZHPVIU-UHFFFAOYSA-N
XLogP2.86
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 171648242) is N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is CN(C(=O)CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The InChIKey is DSYRDWLFZHPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c1-33(14-4-7-34(8-5-14)20-29-10-13(11-30-20)21(23,24)25)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37).
What are the key properties of N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 533.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-1-yl]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 171648242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).