butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C27H31F3N6O2 — CID 59191503

IUPACbutyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccncc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O2/c1-5-6-13-38-26(37)21-15-32-23(14-22(21)27(28,29)30)36-12-11-35(16-17(36)2)25-19(4)18(3)24(33-34-25)20-7-9-31-10-8-20/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/t17-/m1/s1
InChIKeyRQVJRDTWXMZXIE-QGZVFWFLSA-N
MW528.58 g/mol
LogP5.24
Rot. Bonds7

About butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59191503) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59191503
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Namebutyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccncc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O2/c1-5-6-13-38-26(37)21-15-32-23(14-22(21)27(28,29)30)36-12-11-35(16-17(36)2)25-19(4)18(3)24(33-34-25)20-7-9-31-10-8-20/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/t17-/m1/s1
InChIKeyRQVJRDTWXMZXIE-QGZVFWFLSA-N
XLogP5.24
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59191503) is butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccncc4)c(C)c3C)C[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is RQVJRDTWXMZXIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-5-6-13-38-26(37)21-15-32-23(14-22(21)27(28,29)30)36-12-11-35(16-17(36)2)25-19(4)18(3)24(33-34-25)20-7-9-31-10-8-20/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/t17-/m1/s1.
What are the key properties of butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 5.24, 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-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59191503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).