4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide

C24H25F4N7O2S — CID 123806330

IUPAC4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILES[H]/N=C/C/C(=N\C)c1nnc(N2CCC(N(C)S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12
InChIInChI=1S/C24H25F4N7O2S/c1-30-20(5-9-29)22-17-6-10-31-14-18(17)23(33-32-22)35-11-7-16(8-12-35)34(2)38(36,37)21-4-3-15(25)13-19(21)24(26,27)28/h3-4,6,9-10,13-14,16,29H,5,7-8,11-12H2,1-2H3/b29-9+,30-20+
InChIKeyDHFKJHJHDIUEDJ-VPENMRNBSA-N
MW551.57 g/mol
LogP3.93
Rot. Bonds7

About 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 123806330) has the molecular formula C24H25F4N7O2S and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID123806330
Molecular FormulaC24H25F4N7O2S
Molecular Weight551.57 g/mol
Exact Mass551.17
IUPAC Name4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILES[H]/N=C/C/C(=N\C)c1nnc(N2CCC(N(C)S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12
InChIInChI=1S/C24H25F4N7O2S/c1-30-20(5-9-29)22-17-6-10-31-14-18(17)23(33-32-22)35-11-7-16(8-12-35)34(2)38(36,37)21-4-3-15(25)13-19(21)24(26,27)28/h3-4,6,9-10,13-14,16,29H,5,7-8,11-12H2,1-2H3/b29-9+,30-20+
InChIKeyDHFKJHJHDIUEDJ-VPENMRNBSA-N
XLogP3.93
TPSA115.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide (CID 123806330) is 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide is [H]/N=C/C/C(=N\C)c1nnc(N2CCC(N(C)S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12.
What is the InChIKey of 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DHFKJHJHDIUEDJ-VPENMRNBSA-N. The full InChI is InChI=1S/C24H25F4N7O2S/c1-30-20(5-9-29)22-17-6-10-31-14-18(17)23(33-32-22)35-11-7-16(8-12-35)34(2)38(36,37)21-4-3-15(25)13-19(21)24(26,27)28/h3-4,6,9-10,13-14,16,29H,5,7-8,11-12H2,1-2H3/b29-9+,30-20+.
What are the key properties of 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 551.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123806330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).