(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C26H32F2N8O2 — CID 167438735

IUPAC(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN3CC(C(C)(C)C)NC(=O)[C@@H]3C2)nn1
InChIInChI=1S/C26H32F2N8O2/c1-16-20(36(33-30-16)18-7-5-17(6-8-18)24(27)28)15-38-23-10-9-22(31-32-23)35-12-11-34-14-21(26(2,3)4)29-25(37)19(34)13-35/h5-10,19,21,24H,11-15H2,1-4H3,(H,29,37)/t19-,21?/m0/s1
InChIKeyZRDLHXBWAYIYCT-ZQRQZVKFSA-N
MW526.59 g/mol
LogP2.92
Rot. Bonds6

About (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 167438735) has the molecular formula C26H32F2N8O2 and a molecular weight of 526.59 g/mol. Its IUPAC name is (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID167438735
Molecular FormulaC26H32F2N8O2
Molecular Weight526.59 g/mol
Exact Mass526.26
IUPAC Name(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN3CC(C(C)(C)C)NC(=O)[C@@H]3C2)nn1
InChIInChI=1S/C26H32F2N8O2/c1-16-20(36(33-30-16)18-7-5-17(6-8-18)24(27)28)15-38-23-10-9-22(31-32-23)35-12-11-34-14-21(26(2,3)4)29-25(37)19(34)13-35/h5-10,19,21,24H,11-15H2,1-4H3,(H,29,37)/t19-,21?/m0/s1
InChIKeyZRDLHXBWAYIYCT-ZQRQZVKFSA-N
XLogP2.92
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 167438735) is (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN3CC(C(C)(C)C)NC(=O)[C@@H]3C2)nn1.
What is the InChIKey of (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is ZRDLHXBWAYIYCT-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H32F2N8O2/c1-16-20(36(33-30-16)18-7-5-17(6-8-18)24(27)28)15-38-23-10-9-22(31-32-23)35-12-11-34-14-21(26(2,3)4)29-25(37)19(34)13-35/h5-10,19,21,24H,11-15H2,1-4H3,(H,29,37)/t19-,21?/m0/s1.
What are the key properties of (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 526.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-7-tert-butyl-2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 167438735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).