(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C22H25F6N7O2 — CID 171493357

IUPAC(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)[C@@H]1CCc2c1nn(C)c(=O)c2C(F)(F)F
InChIInChI=1S/C22H25F6N7O2/c1-32(15-4-3-14-17(22(26,27)28)19(37)33(2)31-18(14)15)6-5-16(36)34-7-9-35(10-8-34)20-29-11-13(12-30-20)21(23,24)25/h11-12,15H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyOOBXYFDJSQSMID-OAHLLOKOSA-N
MW533.48 g/mol
LogP2.27
Rot. Bonds5

About (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 171493357) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID171493357
Molecular FormulaC22H25F6N7O2
Molecular Weight533.48 g/mol
Exact Mass533.20
IUPAC Name(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)[C@@H]1CCc2c1nn(C)c(=O)c2C(F)(F)F
InChIInChI=1S/C22H25F6N7O2/c1-32(15-4-3-14-17(22(26,27)28)19(37)33(2)31-18(14)15)6-5-16(36)34-7-9-35(10-8-34)20-29-11-13(12-30-20)21(23,24)25/h11-12,15H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyOOBXYFDJSQSMID-OAHLLOKOSA-N
XLogP2.27
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 171493357) is (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)[C@@H]1CCc2c1nn(C)c(=O)c2C(F)(F)F.
What is the InChIKey of (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is OOBXYFDJSQSMID-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c1-32(15-4-3-14-17(22(26,27)28)19(37)33(2)31-18(14)15)6-5-16(36)34-7-9-35(10-8-34)20-29-11-13(12-30-20)21(23,24)25/h11-12,15H,3-10H2,1-2H3/t15-/m1/s1.
What are the key properties of (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 533.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).