butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide

C41H41F8N11O4S2 — CID 163727356

IUPACbutane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide
SMILESNCCCCN.O=S(=O)(Cc1ccc(C(F)(F)F)c(-c2cccnc2F)n1)c1cccc(F)n1.O=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCCNc2cccc1n2
InChIInChI=1S/C20H19F3N6O2S.C17H10F5N3O2S.C4H12N2/c21-20(22,23)14-8-9-16-28-18(14)13-5-4-12-26-19(13)25-11-2-1-10-24-15-6-3-7-17(27-15)32(30,31)29-16;18-13-4-1-5-14(25-13)28(26,27)9-10-6-7-12(17(20,21)22)15(24-10)11-3-2-8-23-16(11)19;5-3-1-2-4-6/h3-9,12H,1-2,10-11H2,(H,24,27)(H,25,26)(H,28,29);1-8H,9H2;1-6H2
InChIKeyKWSUVZVIUDXLCM-UHFFFAOYSA-N
MW967.97 g/mol
LogP7.47
Rot. Bonds7

About butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide

butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide (PubChem CID 163727356) has the molecular formula C41H41F8N11O4S2 and a molecular weight of 967.97 g/mol. Its IUPAC name is butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide.

Molecular Properties

Compound Namebutane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide
PubChem CID163727356
Molecular FormulaC41H41F8N11O4S2
Molecular Weight967.97 g/mol
Exact Mass967.27
IUPAC Namebutane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide
SMILESNCCCCN.O=S(=O)(Cc1ccc(C(F)(F)F)c(-c2cccnc2F)n1)c1cccc(F)n1.O=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCCNc2cccc1n2
InChIInChI=1S/C20H19F3N6O2S.C17H10F5N3O2S.C4H12N2/c21-20(22,23)14-8-9-16-28-18(14)13-5-4-12-26-19(13)25-11-2-1-10-24-15-6-3-7-17(27-15)32(30,31)29-16;18-13-4-1-5-14(25-13)28(26,27)9-10-6-7-12(17(20,21)22)15(24-10)11-3-2-8-23-16(11)19;5-3-1-2-4-6/h3-9,12H,1-2,10-11H2,(H,24,27)(H,25,26)(H,28,29);1-8H,9H2;1-6H2
InChIKeyKWSUVZVIUDXLCM-UHFFFAOYSA-N
XLogP7.47
TPSA233.75 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.97
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide 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

5-(4-{2-[(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)sulfonyl]-6-(trifluoromethyl)pyridin-3-yl}-2-fluorophenyl)pyrimidin-2-amine
CID 90329765
(1S,3R,4S)-3-fluoro-5-(5-fluoropyridin-2-yl)sulfonyl-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-3-yl]methyl]cycloheptane-1-carboximidamide
CID 142285299
(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane
CID 147467474
4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-N-pyridin-2-ylpyridin-2-amine
CID 149489923
6-fluoro-N-[6-(2-fluoropyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]pyridine-2-sulfonamide
CID 152200526
26-(Trifluoromethyl)-21lambda6-thia-6,8,15,22,27,28-hexazatetracyclo[21.3.1.116,20.02,7]octacosa-1(26),2(7),3,5,16(28),17,19,23(27),24-nonaene 21,21-dioxide
CID 153618113
25-(Trifluoromethyl)-20lambda6-thia-6,8,14,21,26,27-hexazatetracyclo[20.3.1.115,19.02,7]heptacosa-1(25),2(7),3,5,15(27),16,18,22(26),23-nonaene 20,20-dioxide
CID 153618193
24-(Trifluoromethyl)-19lambda6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide
CID 153618238
8,15-Dimethyl-26-(trifluoromethyl)-21lambda6-thia-6,8,15,22,27,28-hexazatetracyclo[21.3.1.116,20.02,7]octacosa-1(26),2(7),3,5,16(28),17,19,23(27),24-nonaene 21,21-dioxide
CID 153618240
8,12-Dimethyl-23-(trifluoromethyl)-18lambda6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide
CID 153618253
23-(Trifluoromethyl)-18lambda6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide
CID 154962954
N-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1-methylpiperidin-4-yl)sulfonyl-1,6-naphthyridin-7-amine
CID 156212346

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide?
The IUPAC name of butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide (CID 163727356) is butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide.
What is the SMILES notation for butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide?
The canonical SMILES for butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide is NCCCCN.O=S(=O)(Cc1ccc(C(F)(F)F)c(-c2cccnc2F)n1)c1cccc(F)n1.O=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCCNc2cccc1n2.
What is the InChIKey of butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide?
The InChIKey is KWSUVZVIUDXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S.C17H10F5N3O2S.C4H12N2/c21-20(22,23)14-8-9-16-28-18(14)13-5-4-12-26-19(13)25-11-2-1-10-24-15-6-3-7-17(27-15)32(30,31)29-16;18-13-4-1-5-14(25-13)28(26,27)9-10-6-7-12(17(20,21)22)15(24-10)11-3-2-8-23-16(11)19;5-3-1-2-4-6/h3-9,12H,1-2,10-11H2,(H,24,27)(H,25,26)(H,28,29);1-8H,9H2;1-6H2.
What are the key properties of butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide?
butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide has a molecular weight of 967.97 g/mol, XLogP of 7.47, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;2-(2-fluoro-3-pyridinyl)-6-[(6-fluoro-2-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)pyridine;24-(trifluoromethyl)-19λ6-thia-6,8,13,20,25,26-hexazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2(7),3,5,14(26),15,17,21(25),22-nonaene 19,19-dioxide is sourced from PubChem (CID 163727356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).