butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C27H30F4N6O2 — CID 59191654

IUPACbutyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)nc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C27H30F4N6O2/c1-5-6-11-39-26(38)20-14-33-23(12-21(20)27(29,30)31)37-10-9-36(15-16(37)2)25-18(4)17(3)24(34-35-25)19-7-8-22(28)32-13-19/h7-8,12-14,16H,5-6,9-11,15H2,1-4H3/t16-/m1/s1
InChIKeyXYVCBWSSEGEIJY-MRXNPFEDSA-N
MW546.57 g/mol
LogP5.38
Rot. Bonds7

About butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59191654) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59191654
Molecular FormulaC27H30F4N6O2
Molecular Weight546.57 g/mol
Exact Mass546.24
IUPAC Namebutyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)nc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C27H30F4N6O2/c1-5-6-11-39-26(38)20-14-33-23(12-21(20)27(29,30)31)37-10-9-36(15-16(37)2)25-18(4)17(3)24(34-35-25)19-7-8-22(28)32-13-19/h7-8,12-14,16H,5-6,9-11,15H2,1-4H3/t16-/m1/s1
InChIKeyXYVCBWSSEGEIJY-MRXNPFEDSA-N
XLogP5.38
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59191654) is butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)nc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is XYVCBWSSEGEIJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-5-6-11-39-26(38)20-14-33-23(12-21(20)27(29,30)31)37-10-9-36(15-16(37)2)25-18(4)17(3)24(34-35-25)19-7-8-22(28)32-13-19/h7-8,12-14,16H,5-6,9-11,15H2,1-4H3/t16-/m1/s1.
What are the key properties of butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59191654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).