N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide

C27H28F3N5O4S — CID 142400830

IUPACN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H28F3N5O4S/c1-16-13-22(26-31-17(2)25(35(26)32-16)18-5-10-23(38-3)24(14-18)39-4)34-12-11-20(15-34)33-40(36,37)21-8-6-19(7-9-21)27(28,29)30/h5-10,13-14,20,33H,11-12,15H2,1-4H3
InChIKeyHDZKMZXCUGUBNV-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.61
Rot. Bonds7

About N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 142400830) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID142400830
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC NameN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H28F3N5O4S/c1-16-13-22(26-31-17(2)25(35(26)32-16)18-5-10-23(38-3)24(14-18)39-4)34-12-11-20(15-34)33-40(36,37)21-8-6-19(7-9-21)27(28,29)30/h5-10,13-14,20,33H,11-12,15H2,1-4H3
InChIKeyHDZKMZXCUGUBNV-UHFFFAOYSA-N
XLogP4.61
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 142400830) is N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HDZKMZXCUGUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-16-13-22(26-31-17(2)25(35(26)32-16)18-5-10-23(38-3)24(14-18)39-4)34-12-11-20(15-34)33-40(36,37)21-8-6-19(7-9-21)27(28,29)30/h5-10,13-14,20,33H,11-12,15H2,1-4H3.
What are the key properties of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 575.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 142400830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).