4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol

C74H92F9I2N13O12S2 — CID 167643766

IUPAC4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.OCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.OCC1CO1
InChIInChI=1S/C28H34F3N5O5S.C18H23F3IN3O2.C15H17F3IN3.C10H12N2O3S.C3H6O2/c1-41-27-15-22(42(32,39)40)7-8-25(27)33-11-3-4-20-14-23-24(5-2-6-26(23)36(20)18-28(29,30)31)34-19-9-12-35(13-10-19)16-21(38)17-37;19-18(20,21)11-25-16-3-1-2-15(14(16)8-17(25)22)23-12-4-6-24(7-5-12)9-13(27)10-26;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;4-1-3-2-5-3/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);1-3,8,12-13,23,26-27H,4-7,9-11H2;1-3,8,10,20-21H,4-7,9H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);3-4H,1-2H2
InChIKeyPNVNNMKRVXKYNU-UHFFFAOYSA-N
MW1844.55 g/mol
LogP9.33
Rot. Bonds24

About 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol (PubChem CID 167643766) has the molecular formula C74H92F9I2N13O12S2 and a molecular weight of 1844.55 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol.

Molecular Properties

Compound Name4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol
PubChem CID167643766
Molecular FormulaC74H92F9I2N13O12S2
Molecular Weight1844.55 g/mol
Exact Mass1843.44
IUPAC Name4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.OCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.OCC1CO1
InChIInChI=1S/C28H34F3N5O5S.C18H23F3IN3O2.C15H17F3IN3.C10H12N2O3S.C3H6O2/c1-41-27-15-22(42(32,39)40)7-8-25(27)33-11-3-4-20-14-23-24(5-2-6-26(23)36(20)18-28(29,30)31)34-19-9-12-35(13-10-19)16-21(38)17-37;19-18(20,21)11-25-16-3-1-2-15(14(16)8-17(25)22)23-12-4-6-24(7-5-12)9-13(27)10-26;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;4-1-3-2-5-3/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);1-3,8,12-13,23,26-27H,4-7,9-11H2;1-3,8,10,20-21H,4-7,9H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);3-4H,1-2H2
InChIKeyPNVNNMKRVXKYNU-UHFFFAOYSA-N
XLogP9.33
TPSA345.91 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001844.55
LogP ≤ 59.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol 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

3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
CID 130338292
tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline
CID 167657659
1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 156712163
4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol
CID 145356290
3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 174145382
4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
CID 156712103
3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 165177568
3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
CID 156712969
2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
CID 167681186
1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
CID 169283926
[(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate
CID 156712517
N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide
CID 165372951

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol?
The IUPAC name of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol (CID 167643766) is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol.
What is the SMILES notation for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol?
The canonical SMILES for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol is C#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.OCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.OCC1CO1.
What is the InChIKey of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol?
The InChIKey is PNVNNMKRVXKYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5S.C18H23F3IN3O2.C15H17F3IN3.C10H12N2O3S.C3H6O2/c1-41-27-15-22(42(32,39)40)7-8-25(27)33-11-3-4-20-14-23-24(5-2-6-26(23)36(20)18-28(29,30)31)34-19-9-12-35(13-10-19)16-21(38)17-37;19-18(20,21)11-25-16-3-1-2-15(14(16)8-17(25)22)23-12-4-6-24(7-5-12)9-13(27)10-26;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;4-1-3-2-5-3/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);1-3,8,12-13,23,26-27H,4-7,9-11H2;1-3,8,10,20-21H,4-7,9H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);3-4H,1-2H2.
What are the key properties of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol?
4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol has a molecular weight of 1844.55 g/mol, XLogP of 9.33, 24 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol is sourced from PubChem (CID 167643766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).