2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid

C25H25FN2O6 — CID 66682519

IUPAC2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2cccn2C(=O)O)c1
InChIInChI=1S/C25H25FN2O6/c1-16(15-32-2)33-19-11-18(22-5-3-10-28(22)25(30)31)12-20(14-19)34-23-7-6-17(13-21(23)26)24(29)27-8-4-9-27/h3,5-7,10-14,16H,4,8-9,15H2,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyORODVVCBUZUMAV-INIZCTEOSA-N
MW468.48 g/mol
LogP4.87
Rot. Bonds8

About 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid

2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid (PubChem CID 66682519) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid
PubChem CID66682519
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2cccn2C(=O)O)c1
InChIInChI=1S/C25H25FN2O6/c1-16(15-32-2)33-19-11-18(22-5-3-10-28(22)25(30)31)12-20(14-19)34-23-7-6-17(13-21(23)26)24(29)27-8-4-9-27/h3,5-7,10-14,16H,4,8-9,15H2,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyORODVVCBUZUMAV-INIZCTEOSA-N
XLogP4.87
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59346922
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 58065495
N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 11547783
3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
CID 59346910
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid?
The IUPAC name of 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid (CID 66682519) is 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid?
The canonical SMILES for 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2cccn2C(=O)O)c1.
What is the InChIKey of 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid?
The InChIKey is ORODVVCBUZUMAV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25FN2O6/c1-16(15-32-2)33-19-11-18(22-5-3-10-28(22)25(30)31)12-20(14-19)34-23-7-6-17(13-21(23)26)24(29)27-8-4-9-27/h3,5-7,10-14,16H,4,8-9,15H2,1-2H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid?
2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid has a molecular weight of 468.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid is sourced from PubChem (CID 66682519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).