(4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C62H64F8N4O12 — CID 158103491

About (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

(4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 158103491) has the molecular formula C62H64F8N4O12 and a molecular weight of 1209.19 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• PubChem CID: 158103491
• Molecular Formula: C62H64F8N4O12
• Molecular Weight: 1209.19 g/mol
• Exact Mass: 1208.44
• IUPAC Name: (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/2C31H32F4N2O6/c2*1-17(38)15-42-24-10-5-19(13-25(24)41-2)23(39)11-12-30(40,31(33,34)35)26-14-22-28(43-16-29(22,36)20-6-7-20)27(37-26)18-3-8-21(32)9-4-18/h2*3-5,8-10,13-14,17,20,38,40H,6-7,11-12,15-16,36H2,1-2H3/t17-,29+,30+;17-,29+,30-/m11/s1
• InChIKey: FPOBFDCKROJGHN-XNEFMCKHSA-N
• XLogP: 10.05
• TPSA: 248.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.19
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 158103491) is (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The InChIKey is FPOBFDCKROJGHN-XNEFMCKHSA-N. The full InChI is InChI=1S/2C31H32F4N2O6/c2*1-17(38)15-42-24-10-5-19(13-25(24)41-2)23(39)11-12-30(40,31(33,34)35)26-14-22-28(43-16-29(22,36)20-6-7-20)27(37-26)18-3-8-21(32)9-4-18/h2*3-5,8-10,13-14,17,20,38,40H,6-7,11-12,15-16,36H2,1-2H3/t17-,29+,30+;17-,29+,30-/m11/s1.

What are the key properties of (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

(4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 1209.19 g/mol, XLogP of 10.05, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 158103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).