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

C21H21F6N7O3 — CID 171492892

IUPAC3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
SMILESC[C@@H](NC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F6N7O3/c1-10(30-16(35)13-3-2-12-14(21(25,26)27)17(36)32-31-15(12)13)18(37)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-10,13H,2-7H2,1H3,(H,30,35)(H,32,36)/t10-,13?/m1/s1
InChIKeyAZMKFLOSXJPYOJ-VUUHIHSGSA-N
MW533.43 g/mol
LogP1.48
Rot. Bonds4

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

3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide (PubChem CID 171492892) has the molecular formula C21H21F6N7O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
PubChem CID171492892
Molecular FormulaC21H21F6N7O3
Molecular Weight533.43 g/mol
Exact Mass533.16
IUPAC Name3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide
SMILESC[C@@H](NC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F6N7O3/c1-10(30-16(35)13-3-2-12-14(21(25,26)27)17(36)32-31-15(12)13)18(37)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-10,13H,2-7H2,1H3,(H,30,35)(H,32,36)/t10-,13?/m1/s1
InChIKeyAZMKFLOSXJPYOJ-VUUHIHSGSA-N
XLogP1.48
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The IUPAC name of 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide (CID 171492892) is 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide.
What is the SMILES notation for 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The canonical SMILES for 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide is C[C@@H](NC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
The InChIKey is AZMKFLOSXJPYOJ-VUUHIHSGSA-N. The full InChI is InChI=1S/C21H21F6N7O3/c1-10(30-16(35)13-3-2-12-14(21(25,26)27)17(36)32-31-15(12)13)18(37)33-4-6-34(7-5-33)19-28-8-11(9-29-19)20(22,23)24/h8-10,13H,2-7H2,1H3,(H,30,35)(H,32,36)/t10-,13?/m1/s1.
What are the key properties of 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide?
3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-7-carboxamide is sourced from PubChem (CID 171492892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).