3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H19F8N7O2 — CID 171648296

IUPAC3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CC(F)(F)C[C@@H]1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F8N7O2/c21-18(22)6-14(13-5-12(20(26,27)28)16(37)32-31-13)35(10-18)9-15(36)33-1-3-34(4-2-33)17-29-7-11(8-30-17)19(23,24)25/h5,7-8,14H,1-4,6,9-10H2,(H,32,37)/t14-/m1/s1
InChIKeyWGOMLCGSADYLQQ-CQSZACIVSA-N
MW541.40 g/mol
LogP2.33
Rot. Bonds4

About 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648296) has the molecular formula C20H19F8N7O2 and a molecular weight of 541.40 g/mol. Its IUPAC name is 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648296
Molecular FormulaC20H19F8N7O2
Molecular Weight541.40 g/mol
Exact Mass541.15
IUPAC Name3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CC(F)(F)C[C@@H]1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F8N7O2/c21-18(22)6-14(13-5-12(20(26,27)28)16(37)32-31-13)35(10-18)9-15(36)33-1-3-34(4-2-33)17-29-7-11(8-30-17)19(23,24)25/h5,7-8,14H,1-4,6,9-10H2,(H,32,37)/t14-/m1/s1
InChIKeyWGOMLCGSADYLQQ-CQSZACIVSA-N
XLogP2.33
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648296) is 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CC(F)(F)C[C@@H]1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WGOMLCGSADYLQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F8N7O2/c21-18(22)6-14(13-5-12(20(26,27)28)16(37)32-31-13)35(10-18)9-15(36)33-1-3-34(4-2-33)17-29-7-11(8-30-17)19(23,24)25/h5,7-8,14H,1-4,6,9-10H2,(H,32,37)/t14-/m1/s1.
What are the key properties of 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 541.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,4-difluoro-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).