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

C29H31F4N3O5 — CID 122502780

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
SMILESCC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1
InChIInChI=1S/C29H31F4N3O5/c1-27(2,34)19-14-22(17-3-6-20(30)7-4-17)36-25(15-19)28(39,29(31,32)33)16-35-26(38)18-5-10-23(41-21-8-9-21)24(13-18)40-12-11-37/h3-7,10,13-15,21,37,39H,8-9,11-12,16,34H2,1-2H3,(H,35,38)
InChIKeyFSJJLVDUEPDDIS-UHFFFAOYSA-N
MW577.58 g/mol
LogP4.17
Rot. Bonds11

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

N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide (PubChem CID 122502780) has the molecular formula C29H31F4N3O5 and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
PubChem CID122502780
Molecular FormulaC29H31F4N3O5
Molecular Weight577.58 g/mol
Exact Mass577.22
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
SMILESCC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1
InChIInChI=1S/C29H31F4N3O5/c1-27(2,34)19-14-22(17-3-6-20(30)7-4-17)36-25(15-19)28(39,29(31,32)33)16-35-26(38)18-5-10-23(41-21-8-9-21)24(13-18)40-12-11-37/h3-7,10,13-15,21,37,39H,8-9,11-12,16,34H2,1-2H3,(H,35,38)
InChIKeyFSJJLVDUEPDDIS-UHFFFAOYSA-N
XLogP4.17
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide with MolForge

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Related Compounds

(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
CID 46190732
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46191766
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
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[(2R)-2,3-dihydroxypropyl]benzamide;hydrochloride
CID 132253151
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 26
CID 122516944
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide (CID 122502780) is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide is CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The InChIKey is FSJJLVDUEPDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O5/c1-27(2,34)19-14-22(17-3-6-20(30)7-4-17)36-25(15-19)28(39,29(31,32)33)16-35-26(38)18-5-10-23(41-21-8-9-21)24(13-18)40-12-11-37/h3-7,10,13-15,21,37,39H,8-9,11-12,16,34H2,1-2H3,(H,35,38).
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide has a molecular weight of 577.58 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 122502780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).