N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide

C28H37F3N8O3S — CID 121426373

IUPACN,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide
SMILESCc1nc2c(/N=C/N(C)C)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C28H37F3N8O3S/c1-19-26(39-27(33-19)24(32-18-36(2)3)16-25(35-39)38-12-14-42-15-13-38)34-23-7-5-6-22(28(29,30)31)21(23)17-37-10-8-20(9-11-37)43(4,40)41/h5-7,16,18,20,34H,8-15,17H2,1-4H3/b32-18+
InChIKeyVPAQCWYWPZCBAP-KCSSXMTESA-N
MW622.72 g/mol
LogP3.87
Rot. Bonds8

About N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide

N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide (PubChem CID 121426373) has the molecular formula C28H37F3N8O3S and a molecular weight of 622.72 g/mol. Its IUPAC name is N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide
PubChem CID121426373
Molecular FormulaC28H37F3N8O3S
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC NameN,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide
SMILESCc1nc2c(/N=C/N(C)C)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C28H37F3N8O3S/c1-19-26(39-27(33-19)24(32-18-36(2)3)16-25(35-39)38-12-14-42-15-13-38)34-23-7-5-6-22(28(29,30)31)21(23)17-37-10-8-20(9-11-37)43(4,40)41/h5-7,16,18,20,34H,8-15,17H2,1-4H3/b32-18+
InChIKeyVPAQCWYWPZCBAP-KCSSXMTESA-N
XLogP3.87
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide (CID 121426373) is N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide is Cc1nc2c(/N=C/N(C)C)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?
The InChIKey is VPAQCWYWPZCBAP-KCSSXMTESA-N. The full InChI is InChI=1S/C28H37F3N8O3S/c1-19-26(39-27(33-19)24(32-18-36(2)3)16-25(35-39)38-12-14-42-15-13-38)34-23-7-5-6-22(28(29,30)31)21(23)17-37-10-8-20(9-11-37)43(4,40)41/h5-7,16,18,20,34H,8-15,17H2,1-4H3/b32-18+.
What are the key properties of N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?
N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide has a molecular weight of 622.72 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[2-methyl-3-[2-[(4-methylsulfonylpiperidin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide is sourced from PubChem (CID 121426373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).