(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one

C29H27F7N2O6 — CID 157265396

IUPAC(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one
SMILESCOCCOc1ccc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C29H27F7N2O6/c1-41-11-12-43-21-8-5-17(13-22(21)42-2)20(39)9-10-27(40,29(34,35)36)23-14-19-25(44-15-26(19,37)28(31,32)33)24(38-23)16-3-6-18(30)7-4-16/h3-8,13-14,40H,9-12,15,37H2,1-2H3/t26-,27-/m0/s1
InChIKeyAXXXOHZQHSSHPY-SVBPBHIXSA-N
MW632.53 g/mol
LogP5.44
Rot. Bonds11

About (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one (PubChem CID 157265396) has the molecular formula C29H27F7N2O6 and a molecular weight of 632.53 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one
PubChem CID157265396
Molecular FormulaC29H27F7N2O6
Molecular Weight632.53 g/mol
Exact Mass632.18
IUPAC Name(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one
SMILESCOCCOc1ccc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C29H27F7N2O6/c1-41-11-12-43-21-8-5-17(13-22(21)42-2)20(39)9-10-27(40,29(34,35)36)23-14-19-25(44-15-26(19,37)28(31,32)33)24(38-23)16-3-6-18(30)7-4-16/h3-8,13-14,40H,9-12,15,37H2,1-2H3/t26-,27-/m0/s1
InChIKeyAXXXOHZQHSSHPY-SVBPBHIXSA-N
XLogP5.44
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one?
The IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one (CID 157265396) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one.
What is the SMILES notation for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one?
The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one is COCCOc1ccc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC.
What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one?
The InChIKey is AXXXOHZQHSSHPY-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H27F7N2O6/c1-41-11-12-43-21-8-5-17(13-22(21)42-2)20(39)9-10-27(40,29(34,35)36)23-14-19-25(44-15-26(19,37)28(31,32)33)24(38-23)16-3-6-18(30)7-4-16/h3-8,13-14,40H,9-12,15,37H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one?
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one has a molecular weight of 632.53 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 157265396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).