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

C31H28F4N4O5 — CID 165071406

IUPAC(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-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)n2cnnc2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C31H28F4N4O5/c1-29(39-16-36-37-17-39)15-43-28-22(29)14-26(38-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(13-19)42-2)44-21-8-9-21/h3-7,10,13-14,16-17,21,41H,8-9,11-12,15H2,1-2H3/t29-,30-/m0/s1
InChIKeySVEGFIGYXKSELR-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (PubChem CID 165071406) 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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
PubChem CID165071406
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-(1,2,4-triazol-4-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)n2cnnc2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C31H28F4N4O5/c1-29(39-16-36-37-17-39)15-43-28-22(29)14-26(38-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(13-19)42-2)44-21-8-9-21/h3-7,10,13-14,16-17,21,41H,8-9,11-12,15H2,1-2H3/t29-,30-/m0/s1
InChIKeySVEGFIGYXKSELR-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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one with MolForge

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Related Compounds

US11420976, Example 21
CID 156809861
4-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
CID 147267438
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
CID 147283184
(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
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;sulfane
CID 158958986
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxybutan-1-one
CID 160495775
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
CID 164740600
2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
CID 164740601
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 164740610
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
CID 164740618
2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3-methoxybenzamide
CID 164740628
2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
CID 164740633

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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one (CID 165071406) is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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)n2cnnc2)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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one?
The InChIKey is SVEGFIGYXKSELR-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H28F4N4O5/c1-29(39-16-36-37-17-39)15-43-28-22(29)14-26(38-27(28)18-3-6-20(32)7-4-18)30(41,31(33,34)35)12-11-23(40)19-5-10-24(25(13-19)42-2)44-21-8-9-21/h3-7,10,13-14,16-17,21,41H,8-9,11-12,15H2,1-2H3/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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one is sourced from PubChem (CID 165071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).