4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C24H31F3N6O — CID 138483904

IUPAC4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCC(C)CCCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C24H31F3N6O/c1-16(2)7-4-5-9-20-18(8-6-10-29-20)22(24(25,26)27)32-11-12-33(17(3)15-32)21-14-30-31-23(34)19(21)13-28/h6,8,10,14,16-17,22H,4-5,7,9,11-12,15H2,1-3H3,(H,31,34)/t17-,22+/m1/s1
InChIKeyZUJGGVBFFIFVDI-VGSWGCGISA-N
MW476.55 g/mol
LogP4.22
Rot. Bonds8

About 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138483904) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138483904
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCC(C)CCCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C24H31F3N6O/c1-16(2)7-4-5-9-20-18(8-6-10-29-20)22(24(25,26)27)32-11-12-33(17(3)15-32)21-14-30-31-23(34)19(21)13-28/h6,8,10,14,16-17,22H,4-5,7,9,11-12,15H2,1-3H3,(H,31,34)/t17-,22+/m1/s1
InChIKeyZUJGGVBFFIFVDI-VGSWGCGISA-N
XLogP4.22
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile with MolForge

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Related Compounds

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(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138484037
5-[methyl(2-phenylethyl)amino]-2-(2-pyridinylmethyl)-3(2H)-pyridazinone
CID 28346706
5-chloro-4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 155551823
2-(4-Benzyl-1-piperazinyl)-N'-(2-pyridinylmethylene)acetohydrazide
CID 9664895
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide
CID 6060514
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(pyridin-3-ylmethylene)propanehydrazide
CID 9656486
Sdccgsbi-0114488.P001
CID 29149728
6-(3,5-Difluorophenyl)-2-[[6-(5-methyl-2-pyridinyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 44251614
1-[2-Amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]piperidine-4-carboxamide
CID 58228280

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138483904) is 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is CC(C)CCCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F.
What is the InChIKey of 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is ZUJGGVBFFIFVDI-VGSWGCGISA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-16(2)7-4-5-9-20-18(8-6-10-29-20)22(24(25,26)27)32-11-12-33(17(3)15-32)21-14-30-31-23(34)19(21)13-28/h6,8,10,14,16-17,22H,4-5,7,9,11-12,15H2,1-3H3,(H,31,34)/t17-,22+/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 476.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138483904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).