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

C29H24F8N2O5 — CID 158776496

IUPAC(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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)cc(F)c1OC1CC1
InChIInChI=1S/C29H24F8N2O5/c1-42-21-11-15(10-19(31)25(21)44-17-6-7-17)20(40)8-9-27(41,29(35,36)37)22-12-18-24(43-13-26(18,38)28(32,33)34)23(39-22)14-2-4-16(30)5-3-14/h2-5,10-12,17,41H,6-9,13,38H2,1H3/t26-,27-/m0/s1
InChIKeyIQNOBUUDZXYDDL-SVBPBHIXSA-N
MW632.50 g/mol
LogP6.10
Rot. Bonds9

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

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one (PubChem CID 158776496) has the molecular formula C29H24F8N2O5 and a molecular weight of 632.50 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one
PubChem CID158776496
Molecular FormulaC29H24F8N2O5
Molecular Weight632.50 g/mol
Exact Mass632.16
IUPAC Name(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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)cc(F)c1OC1CC1
InChIInChI=1S/C29H24F8N2O5/c1-42-21-11-15(10-19(31)25(21)44-17-6-7-17)20(40)8-9-27(41,29(35,36)37)22-12-18-24(43-13-26(18,38)28(32,33)34)23(39-22)14-2-4-16(30)5-3-14/h2-5,10-12,17,41H,6-9,13,38H2,1H3/t26-,27-/m0/s1
InChIKeyIQNOBUUDZXYDDL-SVBPBHIXSA-N
XLogP6.10
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one with MolForge

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Related Compounds

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502998
US11420976, Example 14
CID 156809848
US11420976, Example 21
CID 156809861
US11420976, Example 15
CID 156809873
US11420976, Example 3
CID 156809883
US11420976, Example 27
CID 156809893
US11420976, Example 1
CID 156809900
US11420976, Example 24
CID 156809936
US11420976, Example 9
CID 158470136
US11420976, Example 13
CID 162459431
US11420976, Example 51
CID 163884105
US11420976, Example 7
CID 165436682

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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one (CID 158776496) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-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)cc(F)c1OC1CC1.
What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
The InChIKey is IQNOBUUDZXYDDL-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H24F8N2O5/c1-42-21-11-15(10-19(31)25(21)44-17-6-7-17)20(40)8-9-27(41,29(35,36)37)22-12-18-24(43-13-26(18,38)28(32,33)34)23(39-22)14-2-4-16(30)5-3-14/h2-5,10-12,17,41H,6-9,13,38H2,1H3/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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one has a molecular weight of 632.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-(4-cyclopropyloxy-3-fluoro-5-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 158776496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).