(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C21H22F6N6O3 — CID 176899917

IUPAC(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC[C@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)O[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H22F6N6O3/c1-11(36-14-3-2-13-16(21(25,26)27)18(35)31-30-17(13)14)8-15(34)32-4-6-33(7-5-32)19-28-9-12(10-29-19)20(22,23)24/h9-11,14H,2-8H2,1H3,(H,31,35)/t11-,14-/m1/s1
InChIKeyZXFIYUVVZFZSDS-BXUZGUMPSA-N
MW520.43 g/mol
LogP2.73
Rot. Bonds5

About (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 176899917) has the molecular formula C21H22F6N6O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID176899917
Molecular FormulaC21H22F6N6O3
Molecular Weight520.43 g/mol
Exact Mass520.17
IUPAC Name(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC[C@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)O[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H22F6N6O3/c1-11(36-14-3-2-13-16(21(25,26)27)18(35)31-30-17(13)14)8-15(34)32-4-6-33(7-5-32)19-28-9-12(10-29-19)20(22,23)24/h9-11,14H,2-8H2,1H3,(H,31,35)/t11-,14-/m1/s1
InChIKeyZXFIYUVVZFZSDS-BXUZGUMPSA-N
XLogP2.73
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 176899917) is (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C[C@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)O[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is ZXFIYUVVZFZSDS-BXUZGUMPSA-N. The full InChI is InChI=1S/C21H22F6N6O3/c1-11(36-14-3-2-13-16(21(25,26)27)18(35)31-30-17(13)14)8-15(34)32-4-6-33(7-5-32)19-28-9-12(10-29-19)20(22,23)24/h9-11,14H,2-8H2,1H3,(H,31,35)/t11-,14-/m1/s1.
What are the key properties of (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
(7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 520.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(2R)-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]oxy-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 176899917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).