2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

C22H26F6N8O2 — CID 167229208

IUPAC2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESN[C@@H]1C[C@@H](CC(C=O)CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C22H26F6N8O2/c23-21(24,25)14-8-30-20(31-9-14)35-3-1-34(2-4-35)10-13(12-37)5-16-6-15(29)11-36(16)18-7-17(22(26,27)28)19(38)33-32-18/h7-9,12-13,15-16H,1-6,10-11,29H2,(H,33,38)/t13?,15-,16-/m1/s1
InChIKeyOANIKXAAOPRKDL-GNHXQJIDSA-N
MW548.49 g/mol
LogP1.53
Rot. Bonds7

About 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (PubChem CID 167229208) has the molecular formula C22H26F6N8O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
PubChem CID167229208
Molecular FormulaC22H26F6N8O2
Molecular Weight548.49 g/mol
Exact Mass548.21
IUPAC Name2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESN[C@@H]1C[C@@H](CC(C=O)CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C22H26F6N8O2/c23-21(24,25)14-8-30-20(31-9-14)35-3-1-34(2-4-35)10-13(12-37)5-16-6-15(29)11-36(16)18-7-17(22(26,27)28)19(38)33-32-18/h7-9,12-13,15-16H,1-6,10-11,29H2,(H,33,38)/t13?,15-,16-/m1/s1
InChIKeyOANIKXAAOPRKDL-GNHXQJIDSA-N
XLogP1.53
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The IUPAC name of 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (CID 167229208) is 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.
What is the SMILES notation for 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The canonical SMILES for 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is N[C@@H]1C[C@@H](CC(C=O)CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1.
What is the InChIKey of 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The InChIKey is OANIKXAAOPRKDL-GNHXQJIDSA-N. The full InChI is InChI=1S/C22H26F6N8O2/c23-21(24,25)14-8-30-20(31-9-14)35-3-1-34(2-4-35)10-13(12-37)5-16-6-15(29)11-36(16)18-7-17(22(26,27)28)19(38)33-32-18/h7-9,12-13,15-16H,1-6,10-11,29H2,(H,33,38)/t13?,15-,16-/m1/s1.
What are the key properties of 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal has a molecular weight of 548.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 167229208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).