(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate

C122H133F12N11O25S2 — CID 159840040

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate (PubChem CID 159840040) has the molecular formula C122H133F12N11O25S2 and a molecular weight of 2445.57 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate
• PubChem CID: 159840040
• Molecular Formula: C122H133F12N11O25S2
• Molecular Weight: 2445.57 g/mol
• Exact Mass: 2443.87
• IUPAC Name: (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate
• SMILES: C.CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.COC(=O)c1cc2c(c(OC)c1)CC=C2.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccn(CCO)c12.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccn(CCO)c12.COc1cc(C(=O)O)cc2ccn(CCO)c12.COc1cc(C(=O)O)cc2ccn(CCO)c12
• InChI: InChI=1S/C34H37F4N3O6S.C30H29F4N3O5.C21H25F4N3O3S.2C12H13NO4.C12H12O3.CH4/c1-31(2,3)48(45)40-32(4)19-47-30-24(32)18-27(39-28(30)20-6-8-23(35)9-7-20)33(44,34(36,37)38)12-10-25(43)22-16-21-11-13-41(14-15-42)29(21)26(17-22)46-5;1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2;1-18(2,3)32(30)28-19(4)11-31-17-14(19)9-15(20(29,10-26)21(23,24)25)27-16(17)12-5-7-13(22)8-6-12;2*1-17-10-7-9(12(15)16)6-8-2-3-13(4-5-14)11(8)10;1-14-11-7-9(12(13)15-2)6-8-4-3-5-10(8)11;/h6-9,11,13,16-18,40,42,44H,10,12,14-15,19H2,1-5H3;3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3;5-9,28-29H,10-11,26H2,1-4H3;2*2-3,6-7,14H,4-5H2,1H3,(H,15,16);3-4,6-7H,5H2,1-2H3;1H4/t32-,33-,48?;28-,29-;19-,20-,32?;;;;/m111..../s1
• InChIKey: NOOHJNRDCICJFU-CPIZVEHPSA-N
• XLogP: 19.36
• TPSA: 519.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.57
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate?

The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate (CID 159840040) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate.

What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate?

The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate is C.CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.COC(=O)c1cc2c(c(OC)c1)CC=C2.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccn(CCO)c12.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccn(CCO)c12.COc1cc(C(=O)O)cc2ccn(CCO)c12.COc1cc(C(=O)O)cc2ccn(CCO)c12.

What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate?

The InChIKey is NOOHJNRDCICJFU-CPIZVEHPSA-N. The full InChI is InChI=1S/C34H37F4N3O6S.C30H29F4N3O5.C21H25F4N3O3S.2C12H13NO4.C12H12O3.CH4/c1-31(2,3)48(45)40-32(4)19-47-30-24(32)18-27(39-28(30)20-6-8-23(35)9-7-20)33(44,34(36,37)38)12-10-25(43)22-16-21-11-13-41(14-15-42)29(21)26(17-22)46-5;1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2;1-18(2,3)32(30)28-19(4)11-31-17-14(19)9-15(20(29,10-26)21(23,24)25)27-16(17)12-5-7-13(22)8-6-12;2*1-17-10-7-9(12(15)16)6-8-2-3-13(4-5-14)11(8)10;1-14-11-7-9(12(13)15-2)6-8-4-3-5-10(8)11;/h6-9,11,13,16-18,40,42,44H,10,12,14-15,19H2,1-5H3;3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3;5-9,28-29H,10-11,26H2,1-4H3;2*2-3,6-7,14H,4-5H2,1H3,(H,15,16);3-4,6-7H,5H2,1-2H3;1H4/t32-,33-,48?;28-,29-;19-,20-,32?;;;;/m111..../s1.

What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate?

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate has a molecular weight of 2445.57 g/mol, XLogP of 19.36, 35 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one;N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;bis(1-(2-hydroxyethyl)-7-methoxyindole-5-carboxylic acid);methane;methyl 7-methoxy-1H-indene-5-carboxylate is sourced from PubChem (CID 159840040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).