6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H26F3N7O3 — CID 146218123

IUPAC6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H26F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14-15,18H,1,3,7-12,16H2,(H,31,36)/b4-2+/t18-/m0/s1
InChIKeyMXTSUNPXOUKVBU-BWDYHRDRSA-N
MW517.51 g/mol
LogP1.95
Rot. Bonds7

About 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218123) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218123
Molecular FormulaC24H26F3N7O3
Molecular Weight517.51 g/mol
Exact Mass517.20
IUPAC Name6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H26F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14-15,18H,1,3,7-12,16H2,(H,31,36)/b4-2+/t18-/m0/s1
InChIKeyMXTSUNPXOUKVBU-BWDYHRDRSA-N
XLogP1.95
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218123) is 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MXTSUNPXOUKVBU-BWDYHRDRSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14-15,18H,1,3,7-12,16H2,(H,31,36)/b4-2+/t18-/m0/s1.
What are the key properties of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 517.51 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).