[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone

C27H30F3N7O2 — CID 59191466

IUPAC[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N4CCOCC4)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C27H30F3N7O2/c1-17-16-36(8-9-37(17)23-15-31-22(14-32-23)26(38)35-10-12-39-13-11-35)25-19(3)18(2)24(33-34-25)20-4-6-21(7-5-20)27(28,29)30/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m1/s1
InChIKeyQTAZTPFWIUIJKI-QGZVFWFLSA-N
MW541.58 g/mol
LogP3.76
Rot. Bonds4

About [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone

[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 59191466) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone
PubChem CID59191466
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N4CCOCC4)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C27H30F3N7O2/c1-17-16-36(8-9-37(17)23-15-31-22(14-32-23)26(38)35-10-12-39-13-11-35)25-19(3)18(2)24(33-34-25)20-4-6-21(7-5-20)27(28,29)30/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m1/s1
InChIKeyQTAZTPFWIUIJKI-QGZVFWFLSA-N
XLogP3.76
TPSA87.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone (CID 59191466) is [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone is Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N4CCOCC4)cn3)[C@H](C)C2)c1C.
What is the InChIKey of [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QTAZTPFWIUIJKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-17-16-36(8-9-37(17)23-15-31-22(14-32-23)26(38)35-10-12-39-13-11-35)25-19(3)18(2)24(33-34-25)20-4-6-21(7-5-20)27(28,29)30/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m1/s1.
What are the key properties of [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone?
[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 541.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59191466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).