(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane

C29H26F7N3O4S2 — CID 158028688

IUPAC(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12.S.S
InChIInChI=1S/C29H22F7N3O4.2H2S/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15;;/h2-7,10-13,41H,8-9,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1
InChIKeyFGXLJOMIBGHVRZ-IBUTWNQASA-N
MW677.66 g/mol
LogP6.19
Rot. Bonds7

About (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane

(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane (PubChem CID 158028688) has the molecular formula C29H26F7N3O4S2 and a molecular weight of 677.66 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane
PubChem CID158028688
Molecular FormulaC29H26F7N3O4S2
Molecular Weight677.66 g/mol
Exact Mass677.13
IUPAC Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12.S.S
InChIInChI=1S/C29H22F7N3O4.2H2S/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15;;/h2-7,10-13,41H,8-9,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1
InChIKeyFGXLJOMIBGHVRZ-IBUTWNQASA-N
XLogP6.19
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane?
The IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane (CID 158028688) is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane.
What is the SMILES notation for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane?
The canonical SMILES for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12.S.S.
What is the InChIKey of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane?
The InChIKey is FGXLJOMIBGHVRZ-IBUTWNQASA-N. The full InChI is InChI=1S/C29H22F7N3O4.2H2S/c1-42-21-12-17(11-16-3-2-10-38-23(16)21)20(40)8-9-27(41,29(34,35)36)22-13-19-25(43-14-26(19,37)28(31,32)33)24(39-22)15-4-6-18(30)7-5-15;;/h2-7,10-13,41H,8-9,14,37H2,1H3;2*1H2/t26-,27+;;/m1../s1.
What are the key properties of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane?
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane has a molecular weight of 677.66 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;sulfane is sourced from PubChem (CID 158028688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).