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

C63H58F8N8O10 — CID 164995596

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

(4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one (PubChem CID 164995596) has the molecular formula C63H58F8N8O10 and a molecular weight of 1239.19 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one
• PubChem CID: 164995596
• Molecular Formula: C63H58F8N8O10
• Molecular Weight: 1239.19 g/mol
• Exact Mass: 1238.41
• IUPAC Name: (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one
• SMILES: COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N=[N+]=[N-])C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cc(C3CC3)nn2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C34H32F4N4O5.C29H26F4N4O5/c1-32(42-17-25(40-41-42)19-3-4-19)18-46-31-24(32)16-29(39-30(31)20-5-8-22(35)9-6-20)33(44,34(36,37)38)14-13-26(43)21-7-12-27(28(15-21)45-2)47-23-10-11-23;1-27(36-37-34)15-41-26-20(27)14-24(35-25(26)16-3-6-18(30)7-4-16)28(39,29(31,32)33)12-11-21(38)17-5-10-22(23(13-17)40-2)42-19-8-9-19/h5-9,12,15-17,19,23,44H,3-4,10-11,13-14,18H2,1-2H3;3-7,10,13-14,19,39H,8-9,11-12,15H2,1-2H3/t32-,33-;27-,28-/m00/s1
• InChIKey: HMZXOQVUYJWQKZ-SMMJYBCISA-N
• XLogP: 13.24
• TPSA: 235.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.19
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one (CID 164995596) is (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one.

What is the SMILES notation for (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?

The canonical SMILES for (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N=[N+]=[N-])C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cc(C3CC3)nn2)C(F)(F)F)ccc1OC1CC1.

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

The InChIKey is HMZXOQVUYJWQKZ-SMMJYBCISA-N. The full InChI is InChI=1S/C34H32F4N4O5.C29H26F4N4O5/c1-32(42-17-25(40-41-42)19-3-4-19)18-46-31-24(32)16-29(39-30(31)20-5-8-22(35)9-6-20)33(44,34(36,37)38)14-13-26(43)21-7-12-27(28(15-21)45-2)47-23-10-11-23;1-27(36-37-34)15-41-26-20(27)14-24(35-25(26)16-3-6-18(30)7-4-16)28(39,29(31,32)33)12-11-21(38)17-5-10-22(23(13-17)40-2)42-19-8-9-19/h5-9,12,15-17,19,23,44H,3-4,10-11,13-14,18H2,1-2H3;3-7,10,13-14,19,39H,8-9,11-12,15H2,1-2H3/t32-,33-;27-,28-/m00/s1.

What are the key properties of (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?

(4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one has a molecular weight of 1239.19 g/mol, XLogP of 13.24, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3R)-3-azido-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;(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 164995596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).