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

C34H32F4N4O5 — CID 164995598

IUPAC(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cc(C3CC3)nn2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C34H32F4N4O5/c1-32(42-17-25(40-41-42)19-3-4-19)18-46-31-24(32)16-29(39-30(31)20-5-8-22(35)9-6-20)33(44,34(36,37)38)14-13-26(43)21-7-12-27(28(15-21)45-2)47-23-10-11-23/h5-9,12,15-17,19,23,44H,3-4,10-11,13-14,18H2,1-2H3/t32-,33-/m0/s1
InChIKeyRSFXMLVDAGHLEA-LQJZCPKCSA-N
MW652.65 g/mol
LogP6.48
Rot. Bonds11

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

(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one (PubChem CID 164995598) has the molecular formula C34H32F4N4O5 and a molecular weight of 652.65 g/mol. Its IUPAC name is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one
PubChem CID164995598
Molecular FormulaC34H32F4N4O5
Molecular Weight652.65 g/mol
Exact Mass652.23
IUPAC Name(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cc(C3CC3)nn2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C34H32F4N4O5/c1-32(42-17-25(40-41-42)19-3-4-19)18-46-31-24(32)16-29(39-30(31)20-5-8-22(35)9-6-20)33(44,34(36,37)38)14-13-26(43)21-7-12-27(28(15-21)45-2)47-23-10-11-23/h5-9,12,15-17,19,23,44H,3-4,10-11,13-14,18H2,1-2H3/t32-,33-/m0/s1
InChIKeyRSFXMLVDAGHLEA-LQJZCPKCSA-N
XLogP6.48
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11420976, Example 27
CID 156809893
US11420976, Example 9
CID 158470136
US11420976, Example 19
CID 165436687
US11420976, Example 23
CID 165436690
4-[3-(2-aminoethylamino)-7-(4-fluoro-3-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 147390776
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one
CID 148739934
4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 148880911
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one
CID 157257922
(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]pentan-1-one
CID 157265396
4-[3-amino-7-(2-fluoro-4-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157655153
4-[3-amino-3-methyl-7-[6-(trifluoromethyl)-3-pyridinyl]-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157849684
(4R)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;(4S)-4-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158103491

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?
The IUPAC name of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one (CID 164995598) is (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cc(C3CC3)nn2)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?
The InChIKey is RSFXMLVDAGHLEA-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H32F4N4O5/c1-32(42-17-25(40-41-42)19-3-4-19)18-46-31-24(32)16-29(39-30(31)20-5-8-22(35)9-6-20)33(44,34(36,37)38)14-13-26(43)21-7-12-27(28(15-21)45-2)47-23-10-11-23/h5-9,12,15-17,19,23,44H,3-4,10-11,13-14,18H2,1-2H3/t32-,33-/m0/s1.
What are the key properties of (4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one?
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one has a molecular weight of 652.65 g/mol, XLogP of 6.48, 11 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)-4-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 164995598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).