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

C31H28F4N4O5 — CID 164961102

IUPAC(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C31H28F4N4O5/c1-29(39-14-13-36-38-39)17-43-28-22(29)16-26(37-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(15-19)42-2)44-21-8-9-21/h3-7,10,13-16,21,41H,8-9,11-12,17H2,1-2H3/t29-,30-/m0/s1
InChIKeyBVRJJPCPRQVBDB-KYJUHHDHSA-N
MW612.58 g/mol
LogP5.60
Rot. Bonds10

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

(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (PubChem CID 164961102) has the molecular formula C31H28F4N4O5 and a molecular weight of 612.58 g/mol. Its IUPAC name is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
PubChem CID164961102
Molecular FormulaC31H28F4N4O5
Molecular Weight612.58 g/mol
Exact Mass612.20
IUPAC Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C31H28F4N4O5/c1-29(39-14-13-36-38-39)17-43-28-22(29)16-26(37-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(15-19)42-2)44-21-8-9-21/h3-7,10,13-16,21,41H,8-9,11-12,17H2,1-2H3/t29-,30-/m0/s1
InChIKeyBVRJJPCPRQVBDB-KYJUHHDHSA-N
XLogP5.60
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-fluoropyridin-3-yloxy)butyl]-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethoxy)-4,5-dimethoxybenzyl]-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one
CID 51003353
US11420976, Example 3
CID 156809883
US11420976, Example 1
CID 156809900
US11420976, Example 51
CID 163884105
US11420976, Example 7
CID 165436682
US11420976, Example 8
CID 165436683
US11420976, Example 20
CID 165436688
US11420976, Example 22
CID 165436689
US11420976, Example 26
CID 165436692
US11420976, Example 49
CID 165436710
US11420976, Example 4
CID 156809853
US11420976, Example 2
CID 156809871

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (CID 164961102) is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The InChIKey is BVRJJPCPRQVBDB-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H28F4N4O5/c1-29(39-14-13-36-38-39)17-43-28-22(29)16-26(37-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(15-19)42-2)44-21-8-9-21/h3-7,10,13-16,21,41H,8-9,11-12,17H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one has a molecular weight of 612.58 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one is sourced from PubChem (CID 164961102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).