4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide

C29H31F4N3O5 — CID 122502835

IUPAC4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C3(C)CCNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C29H31F4N3O5/c1-27(9-10-34-16-27)20-14-22(18-3-6-21(30)7-4-18)36-25(15-20)28(39,29(31,32)33)17-35-26(38)19-5-8-23(41-12-11-37)24(13-19)40-2/h3-8,13-15,34,37,39H,9-12,16-17H2,1-2H3,(H,35,38)
InChIKeyUXQQWQDANYASOR-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.70
Rot. Bonds10

About 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide

4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide (PubChem CID 122502835) has the molecular formula C29H31F4N3O5 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide
PubChem CID122502835
Molecular FormulaC29H31F4N3O5
Molecular Weight577.58 g/mol
Exact Mass577.22
IUPAC Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C3(C)CCNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C29H31F4N3O5/c1-27(9-10-34-16-27)20-14-22(18-3-6-21(30)7-4-18)36-25(15-20)28(39,29(31,32)33)17-35-26(38)19-5-8-23(41-12-11-37)24(13-19)40-2/h3-8,13-15,34,37,39H,9-12,16-17H2,1-2H3,(H,35,38)
InChIKeyUXQQWQDANYASOR-UHFFFAOYSA-N
XLogP3.70
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide 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
N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-4-((S)-1,2-dihydroxyethyl)-6-(4-(4-fluorophenoxy)phenyl)picolinamide
CID 56644318
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 122502835) is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc(C3(C)CCNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide?
The InChIKey is UXQQWQDANYASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O5/c1-27(9-10-34-16-27)20-14-22(18-3-6-21(30)7-4-18)36-25(15-20)28(39,29(31,32)33)17-35-26(38)19-5-8-23(41-12-11-37)24(13-19)40-2/h3-8,13-15,34,37,39H,9-12,16-17H2,1-2H3,(H,35,38).
What are the key properties of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide?
4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide has a molecular weight of 577.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-(3-methylpyrrolidin-3-yl)-2-pyridinyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 122502835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).