(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide

C34H53F3N6O4S2 — CID 163278338

IUPAC(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCCN([C@H](C)c1cc(-c2cc(OCCCCC[C@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3/t24-,25-,48+,49+/m1/s1
InChIKeyUHVKFKZXHYFFRK-ACNYTKGOSA-N
MW730.96 g/mol
LogP7.66
Rot. Bonds17

About (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163278338) has the molecular formula C34H53F3N6O4S2 and a molecular weight of 730.96 g/mol. Its IUPAC name is (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID163278338
Molecular FormulaC34H53F3N6O4S2
Molecular Weight730.96 g/mol
Exact Mass730.35
IUPAC Name(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCCN([C@H](C)c1cc(-c2cc(OCCCCC[C@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3/t24-,25-,48+,49+/m1/s1
InChIKeyUHVKFKZXHYFFRK-ACNYTKGOSA-N
XLogP7.66
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium
CID 175485435
N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide
CID 163278614
tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate
CID 163278887
1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine
CID 163278373
1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220546
1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
CID 163278918
(1R)-1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-ethylethanamine
CID 163278222
3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea
CID 163278659
3-(1-cyclopropyl-4-fluorobutyl)-1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220451
3-(1-cyclopropyl-4-fluorobutyl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 171401107
3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536358
N-ethyl-2-methyl-N-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]propane-2-sulfinamide
CID 163278886

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide (CID 163278338) is (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide is CCN([C@H](C)c1cc(-c2cc(OCCCCC[C@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is UHVKFKZXHYFFRK-ACNYTKGOSA-N. The full InChI is InChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3/t24-,25-,48+,49+/m1/s1.
What are the key properties of (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 730.96 g/mol, XLogP of 7.66, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163278338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).