butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C27H31F3N6O3 — CID 59191643

IUPACbutyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4cncc(OC)c4)c(C)c3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O3/c1-5-6-11-39-26(37)21-16-32-23(13-22(21)27(28,29)30)35-7-9-36(10-8-35)25-18(3)17(2)24(33-34-25)19-12-20(38-4)15-31-14-19/h12-16H,5-11H2,1-4H3
InChIKeyUEIRSPPXXZWUBD-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.86
Rot. Bonds8

About butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59191643) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59191643
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Namebutyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4cncc(OC)c4)c(C)c3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O3/c1-5-6-11-39-26(37)21-16-32-23(13-22(21)27(28,29)30)35-7-9-36(10-8-35)25-18(3)17(2)24(33-34-25)19-12-20(38-4)15-31-14-19/h12-16H,5-11H2,1-4H3
InChIKeyUEIRSPPXXZWUBD-UHFFFAOYSA-N
XLogP4.86
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59191643) is butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4cncc(OC)c4)c(C)c3C)CC2)cc1C(F)(F)F.
What is the InChIKey of butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UEIRSPPXXZWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-5-6-11-39-26(37)21-16-32-23(13-22(21)27(28,29)30)35-7-9-36(10-8-35)25-18(3)17(2)24(33-34-25)19-12-20(38-4)15-31-14-19/h12-16H,5-11H2,1-4H3.
What are the key properties of butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[4-[6-(5-methoxy-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59191643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).