(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one

C27H22F8N2O4 — CID 157456202

IUPAC(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)c(F)cc1C
InChIInChI=1S/C27H22F8N2O4/c1-13-9-18(29)16(10-20(13)40-2)19(38)7-8-25(39,27(33,34)35)21-11-17-23(41-12-24(17,36)26(30,31)32)22(37-21)14-3-5-15(28)6-4-14/h3-6,9-11,39H,7-8,12,36H2,1-2H3/t24-,25-/m0/s1
InChIKeyBTJRCUDHMKFINR-DQEYMECFSA-N
MW590.47 g/mol
LogP5.87
Rot. Bonds7

About (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one (PubChem CID 157456202) has the molecular formula C27H22F8N2O4 and a molecular weight of 590.47 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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one
PubChem CID157456202
Molecular FormulaC27H22F8N2O4
Molecular Weight590.47 g/mol
Exact Mass590.15
IUPAC Name(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)c(F)cc1C
InChIInChI=1S/C27H22F8N2O4/c1-13-9-18(29)16(10-20(13)40-2)19(38)7-8-25(39,27(33,34)35)21-11-17-23(41-12-24(17,36)26(30,31)32)22(37-21)14-3-5-15(28)6-4-14/h3-6,9-11,39H,7-8,12,36H2,1-2H3/t24-,25-/m0/s1
InChIKeyBTJRCUDHMKFINR-DQEYMECFSA-N
XLogP5.87
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one (CID 157456202) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one 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)c(F)cc1C.
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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one?
The InChIKey is BTJRCUDHMKFINR-DQEYMECFSA-N. The full InChI is InChI=1S/C27H22F8N2O4/c1-13-9-18(29)16(10-20(13)40-2)19(38)7-8-25(39,27(33,34)35)21-11-17-23(41-12-24(17,36)26(30,31)32)22(37-21)14-3-5-15(28)6-4-14/h3-6,9-11,39H,7-8,12,36H2,1-2H3/t24-,25-/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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one?
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one has a molecular weight of 590.47 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-1-(2-fluoro-5-methoxy-4-methylphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 157456202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).