4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide

C36H44F3N7O4 — CID 178149748

IUPAC4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3nnc(C(F)(F)F)cc3C)cc2C(=O)NCC)C2=CC=C(C3CC3)CN2C)C[C@H]1C
InChIInChI=1S/C36H44F3N7O4/c1-7-32(47)46-14-13-45(18-23(46)5)20-30(28-12-11-25(19-44(28)6)24-9-10-24)50-29-15-21(3)26(17-27(29)34(48)40-8-2)35(49)41-33-22(4)16-31(42-43-33)36(37,38)39/h7,11-12,15-17,23-24,30H,1,8-10,13-14,18-20H2,2-6H3,(H,40,48)(H,41,43,49)/t23-,30-/m1/s1
InChIKeyXMOTWMGOGGLSHB-WVXBCFDCSA-N
MW695.79 g/mol
LogP4.75
Rot. Bonds11

About 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide

4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 178149748) has the molecular formula C36H44F3N7O4 and a molecular weight of 695.79 g/mol. Its IUPAC name is 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide
PubChem CID178149748
Molecular FormulaC36H44F3N7O4
Molecular Weight695.79 g/mol
Exact Mass695.34
IUPAC Name4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3nnc(C(F)(F)F)cc3C)cc2C(=O)NCC)C2=CC=C(C3CC3)CN2C)C[C@H]1C
InChIInChI=1S/C36H44F3N7O4/c1-7-32(47)46-14-13-45(18-23(46)5)20-30(28-12-11-25(19-44(28)6)24-9-10-24)50-29-15-21(3)26(17-27(29)34(48)40-8-2)35(49)41-33-22(4)16-31(42-43-33)36(37,38)39/h7,11-12,15-17,23-24,30H,1,8-10,13-14,18-20H2,2-6H3,(H,40,48)(H,41,43,49)/t23-,30-/m1/s1
InChIKeyXMOTWMGOGGLSHB-WVXBCFDCSA-N
XLogP4.75
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.79
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide (CID 178149748) is 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide is C=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3nnc(C(F)(F)F)cc3C)cc2C(=O)NCC)C2=CC=C(C3CC3)CN2C)C[C@H]1C.
What is the InChIKey of 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide?
The InChIKey is XMOTWMGOGGLSHB-WVXBCFDCSA-N. The full InChI is InChI=1S/C36H44F3N7O4/c1-7-32(47)46-14-13-45(18-23(46)5)20-30(28-12-11-25(19-44(28)6)24-9-10-24)50-29-15-21(3)26(17-27(29)34(48)40-8-2)35(49)41-33-22(4)16-31(42-43-33)36(37,38)39/h7,11-12,15-17,23-24,30H,1,8-10,13-14,18-20H2,2-6H3,(H,40,48)(H,41,43,49)/t23-,30-/m1/s1.
What are the key properties of 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide?
4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 695.79 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 178149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).