(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

C82H75F12N11O12 — CID 165022908

About (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (PubChem CID 165022908) has the molecular formula C82H75F12N11O12 and a molecular weight of 1634.54 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• PubChem CID: 165022908
• Molecular Formula: C82H75F12N11O12
• Molecular Weight: 1634.54 g/mol
• Exact Mass: 1633.54
• IUPAC Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• SMILES: CC(C)(C)OC(=O)N[C@@]1(C)COc2c1cc([C@@](O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C31H25F4N5O4.C29H25F4N3O4.C22H25F4N3O4/c1-29(40-16-37-38-17-40)15-44-28-22(29)14-25(39-27(28)18-5-7-21(32)8-6-18)30(42,31(33,34)35)10-9-23(41)20-12-19-4-3-11-36-26(19)24(13-20)43-2;1-27(34)15-40-26-20(27)14-23(36-25(26)16-5-7-19(30)8-6-16)28(38,29(31,32)33)10-9-21(37)18-12-17-4-3-11-35-24(17)22(13-18)39-2;1-19(2,3)33-18(30)29-20(4)11-32-17-14(20)9-15(21(31,10-27)22(24,25)26)28-16(17)12-5-7-13(23)8-6-12/h3-8,11-14,16-17,42H,9-10,15H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3;5-9,31H,10-11,27H2,1-4H3,(H,29,30)/t29-,30-;27-,28-;20-,21-/m000/s1
• InChIKey: LLEAVXNGUQIJFO-NKBCHUINSA-N
• XLogP: 14.76
• TPSA: 326.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.54
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (CID 165022908) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

What is the SMILES notation for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is CC(C)(C)OC(=O)N[C@@]1(C)COc2c1cc([C@@](O)(CN)C(F)(F)F)nc2-c1ccc(F)cc1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)cc2cccnc12.

What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The InChIKey is LLEAVXNGUQIJFO-NKBCHUINSA-N. The full InChI is InChI=1S/C31H25F4N5O4.C29H25F4N3O4.C22H25F4N3O4/c1-29(40-16-37-38-17-40)15-44-28-22(29)14-25(39-27(28)18-5-7-21(32)8-6-18)30(42,31(33,34)35)10-9-23(41)20-12-19-4-3-11-36-26(19)24(13-20)43-2;1-27(34)15-40-26-20(27)14-23(36-25(26)16-5-7-19(30)8-6-16)28(38,29(31,32)33)10-9-21(37)18-12-17-4-3-11-35-24(17)22(13-18)39-2;1-19(2,3)33-18(30)29-20(4)11-32-17-14(20)9-15(21(31,10-27)22(24,25)26)28-16(17)12-5-7-13(23)8-6-12/h3-8,11-14,16-17,42H,9-10,15H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3;5-9,31H,10-11,27H2,1-4H3,(H,29,30)/t29-,30-;27-,28-;20-,21-/m000/s1.

What are the key properties of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one has a molecular weight of 1634.54 g/mol, XLogP of 14.76, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl N-[(3R)-5-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is sourced from PubChem (CID 165022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).