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

C33H33FN4O5 — CID 164979533

IUPAC(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H33FN4O5/c1-32(38-16-15-35-37-38)19-42-31-25(32)18-29(36-30(31)20-3-8-23(34)9-4-20)33(40,22-6-7-22)14-13-26(39)21-5-12-27(28(17-21)41-2)43-24-10-11-24/h3-5,8-9,12,15-18,22,24,40H,6-7,10-11,13-14,19H2,1-2H3/t32-,33+/m0/s1
InChIKeyFGWMBELUIILRAA-JHOUSYSJSA-N
MW584.65 g/mol
LogP5.45
Rot. Bonds11

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

(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one (PubChem CID 164979533) has the molecular formula C33H33FN4O5 and a molecular weight of 584.65 g/mol. Its IUPAC name is (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
PubChem CID164979533
Molecular FormulaC33H33FN4O5
Molecular Weight584.65 g/mol
Exact Mass584.24
IUPAC Name(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H33FN4O5/c1-32(38-16-15-35-37-38)19-42-31-25(32)18-29(36-30(31)20-3-8-23(34)9-4-20)33(40,22-6-7-22)14-13-26(39)21-5-12-27(28(17-21)41-2)43-24-10-11-24/h3-5,8-9,12,15-18,22,24,40H,6-7,10-11,13-14,19H2,1-2H3/t32-,33+/m0/s1
InChIKeyFGWMBELUIILRAA-JHOUSYSJSA-N
XLogP5.45
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{1-[2-(2-{2-[2-(2-fluoropyridin-3-yloxy)ethoxy]ethoxy}ethoxy)-ethyl]-1H-1,2,3-triazol-4-ylmethoxy}ethoxy)ethoxy]ethoxy}ethoxy)-4,5-dimethoxybenzyl]-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one
CID 51003352
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
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
4-[3-amino-7-(7-fluoro-1H-indol-3-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 148906317
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
CID 149445303
(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
4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
CID 157437400
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 (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one?
The IUPAC name of (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one (CID 164979533) is (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one?
The canonical SMILES for (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnn2)C2CC2)ccc1OC1CC1.
What is the InChIKey of (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one?
The InChIKey is FGWMBELUIILRAA-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H33FN4O5/c1-32(38-16-15-35-37-38)19-42-31-25(32)18-29(36-30(31)20-3-8-23(34)9-4-20)33(40,22-6-7-22)14-13-26(39)21-5-12-27(28(17-21)41-2)43-24-10-11-24/h3-5,8-9,12,15-18,22,24,40H,6-7,10-11,13-14,19H2,1-2H3/t32-,33+/m0/s1.
What are the key properties of (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one?
(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one has a molecular weight of 584.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 164979533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).