N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H27F4N3O6 — CID 163884105

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(CO)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H27F4N3O6/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)34-12-26(38,13-36)22-11-19-24(40-14-27(19,33)28(30,31)32)23(35-22)15-2-5-17(29)6-3-15/h2-6,9-11,18,36,38H,7-8,12-14,33H2,1H3,(H,34,37)/t26-,27+/m1/s1
InChIKeyPVVFQWDWWSKDTO-SXOMAYOGSA-N
MW577.53 g/mol
LogP3.16
Rot. Bonds9

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 163884105) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID163884105
Molecular FormulaC28H27F4N3O6
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(CO)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H27F4N3O6/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)34-12-26(38,13-36)22-11-19-24(40-14-27(19,33)28(30,31)32)23(35-22)15-2-5-17(29)6-3-15/h2-6,9-11,18,36,38H,7-8,12-14,33H2,1H3,(H,34,37)/t26-,27+/m1/s1
InChIKeyPVVFQWDWWSKDTO-SXOMAYOGSA-N
XLogP3.16
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide 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
US11072585, Example 91
CID 122536439
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 132253037
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 132253066
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 163884105) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@@](O)(CO)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is PVVFQWDWWSKDTO-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27F4N3O6/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)34-12-26(38,13-36)22-11-19-24(40-14-27(19,33)28(30,31)32)23(35-22)15-2-5-17(29)6-3-15/h2-6,9-11,18,36,38H,7-8,12-14,33H2,1H3,(H,34,37)/t26-,27+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 577.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2,3-dihydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 163884105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).