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4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H27F6N7O2 — CID 157419098

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](CC[C@H]1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F6N7O2/c1-13(33-17-12-32-34-19(37)18(17)23(27,28)29)2-3-14-4-9-36(20(14)38)16-5-7-35(8-6-16)21-30-10-15(11-31-21)22(24,25)26/h10-14,16H,2-9H2,1H3,(H2,33,34,37)/t13-,14+/m1/s1
InChIKeyBPEUOWGIBFPYBV-KGLIPLIRSA-N
MW547.50 g/mol
LogP3.70
Rot. Bonds7

About 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 157419098) has the molecular formula C23H27F6N7O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID157419098
Molecular FormulaC23H27F6N7O2
Molecular Weight547.50 g/mol
Exact Mass547.21
IUPAC Name4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](CC[C@H]1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F6N7O2/c1-13(33-17-12-32-34-19(37)18(17)23(27,28)29)2-3-14-4-9-36(20(14)38)16-5-7-35(8-6-16)21-30-10-15(11-31-21)22(24,25)26/h10-14,16H,2-9H2,1H3,(H2,33,34,37)/t13-,14+/m1/s1
InChIKeyBPEUOWGIBFPYBV-KGLIPLIRSA-N
XLogP3.70
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 157419098) is 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@H](CC[C@H]1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BPEUOWGIBFPYBV-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H27F6N7O2/c1-13(33-17-12-32-34-19(37)18(17)23(27,28)29)2-3-14-4-9-36(20(14)38)16-5-7-35(8-6-16)21-30-10-15(11-31-21)22(24,25)26/h10-14,16H,2-9H2,1H3,(H2,33,34,37)/t13-,14+/m1/s1.
What are the key properties of 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 547.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 157419098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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