(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)

C113H109F16N13O19 — CID 165104399

About (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one) (PubChem CID 165104399) has the molecular formula C113H109F16N13O19 and a molecular weight of 2257.15 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one).

Molecular Properties

• Compound Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)
• PubChem CID: 165104399
• Molecular Formula: C113H109F16N13O19
• Molecular Weight: 2257.15 g/mol
• Exact Mass: 2255.77
• IUPAC Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-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)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/2C31H28F4N4O5.C29H28F4N2O5.C22H25F4N3O4/c2*1-29(39-16-36-37-17-39)15-43-28-22(29)14-26(38-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(13-19)42-2)44-21-8-9-21;1-27(34)15-39-26-20(27)14-24(35-25(26)16-3-6-18(30)7-4-16)28(37,29(31,32)33)12-11-21(36)17-5-10-22(23(13-17)38-2)40-19-8-9-19;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/h2*3-7,10,13-14,16-17,21,41H,8-9,11-12,15H2,1-2H3;3-7,10,13-14,19,37H,8-9,11-12,15,34H2,1-2H3;5-9,31H,10-11,27H2,1-4H3,(H,29,30)/t2*29-,30-;27-,28-;20-,21-/m0000/s1
• InChIKey: YWSAJUCOQQJOTI-LVDHBAHVSA-N
• XLogP: 20.34
• TPSA: 427.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.15
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)?

The IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one) (CID 165104399) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-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]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)?

The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-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)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)?

The InChIKey is YWSAJUCOQQJOTI-LVDHBAHVSA-N. The full InChI is InChI=1S/2C31H28F4N4O5.C29H28F4N2O5.C22H25F4N3O4/c2*1-29(39-16-36-37-17-39)15-43-28-22(29)14-26(38-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(13-19)42-2)44-21-8-9-21;1-27(34)15-39-26-20(27)14-24(35-25(26)16-3-6-18(30)7-4-16)28(37,29(31,32)33)12-11-21(36)17-5-10-22(23(13-17)38-2)40-19-8-9-19;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/h2*3-7,10,13-14,16-17,21,41H,8-9,11-12,15H2,1-2H3;3-7,10,13-14,19,37H,8-9,11-12,15,34H2,1-2H3;5-9,31H,10-11,27H2,1-4H3,(H,29,30)/t2*29-,30-;27-,28-;20-,21-/m0000/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]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one)?

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one) has a molecular weight of 2257.15 g/mol, XLogP of 20.34, 33 rotatable bonds, 7 hydrogen bond donors, and 31 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]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-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;bis((4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-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-hydroxypentan-1-one) is sourced from PubChem (CID 165104399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).