4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid

C29H32F2N2O5 — CID 157147908

IUPAC4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32F2N2O5/c1-5-24-25(27(34)35)21(17-33(24)19-8-7-15-32(16-19)28(36)38-29(2,3)4)18-11-13-20(14-12-18)37-26-22(30)9-6-10-23(26)31/h6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,34,35)/t19-/m1/s1
InChIKeyVXZOUDMPOGVUSU-LJQANCHMSA-N
MW526.58 g/mol
LogP7.06
Rot. Bonds6

About 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid

4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid (PubChem CID 157147908) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid
PubChem CID157147908
Molecular FormulaC29H32F2N2O5
Molecular Weight526.58 g/mol
Exact Mass526.23
IUPAC Name4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32F2N2O5/c1-5-24-25(27(34)35)21(17-33(24)19-8-7-15-32(16-19)28(36)38-29(2,3)4)18-11-13-20(14-12-18)37-26-22(30)9-6-10-23(26)31/h6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,34,35)/t19-/m1/s1
InChIKeyVXZOUDMPOGVUSU-LJQANCHMSA-N
XLogP7.06
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-Ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
CID 4271843
3-[4-[[2-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046667
2-(4-Methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
CID 3730701
3-[4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046666
Ethyl 1-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470447
2-Methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 42648108
1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate
CID 20762219
6-(3-Fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid
CID 22563919
[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]methanone
CID 24880309
6-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
CID 54765211
4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
CID 58167773

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid (CID 157147908) is 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid?
The InChIKey is VXZOUDMPOGVUSU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-5-24-25(27(34)35)21(17-33(24)19-8-7-15-32(16-19)28(36)38-29(2,3)4)18-11-13-20(14-12-18)37-26-22(30)9-6-10-23(26)31/h6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,34,35)/t19-/m1/s1.
What are the key properties of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid?
4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid has a molecular weight of 526.58 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 157147908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).