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

C32H37F2N3O6 — CID 146188654

IUPAC3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C32H37F2N3O6/c1-31(2,3)35-28(38)25-22(19-12-14-21(15-13-19)42-27-23(33)10-7-11-24(27)34)18-37(26(25)29(39)40)20-9-8-16-36(17-20)30(41)43-32(4,5)6/h7,10-15,18,20H,8-9,16-17H2,1-6H3,(H,35,38)(H,39,40)/t20-/m1/s1
InChIKeyADBQHIGEKGFTDP-HXUWFJFHSA-N
MW597.66 g/mol
LogP7.02
Rot. Bonds6

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

3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid (PubChem CID 146188654) has the molecular formula C32H37F2N3O6 and a molecular weight of 597.66 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
PubChem CID146188654
Molecular FormulaC32H37F2N3O6
Molecular Weight597.66 g/mol
Exact Mass597.27
IUPAC Name3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C32H37F2N3O6/c1-31(2,3)35-28(38)25-22(19-12-14-21(15-13-19)42-27-23(33)10-7-11-24(27)34)18-37(26(25)29(39)40)20-9-8-16-36(17-20)30(41)43-32(4,5)6/h7,10-15,18,20H,8-9,16-17H2,1-6H3,(H,35,38)(H,39,40)/t20-/m1/s1
InChIKeyADBQHIGEKGFTDP-HXUWFJFHSA-N
XLogP7.02
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
CID 159103333
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid
CID 147391582
tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 146188651
tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate
CID 159965659
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 175297581
tert-butyl 3-[1-(2-fluoro-6-methoxyphenyl)ethylamino]piperidine-1-carboxylate
CID 113261587
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid (CID 146188654) is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid is CC(C)(C)NC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)O.
What is the InChIKey of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid?
The InChIKey is ADBQHIGEKGFTDP-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H37F2N3O6/c1-31(2,3)35-28(38)25-22(19-12-14-21(15-13-19)42-27-23(33)10-7-11-24(27)34)18-37(26(25)29(39)40)20-9-8-16-36(17-20)30(41)43-32(4,5)6/h7,10-15,18,20H,8-9,16-17H2,1-6H3,(H,35,38)(H,39,40)/t20-/m1/s1.
What are the key properties of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid?
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid has a molecular weight of 597.66 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 146188654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).