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

C34H34F2N2O6 — CID 146188678

IUPAC4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1
InChIInChI=1S/C34H34F2N2O6/c1-34(2,3)44-33(41)37-17-16-24(18-37)38-19-26(30(32(39)40)29(38)21-42-20-22-8-5-4-6-9-22)23-12-14-25(15-13-23)43-31-27(35)10-7-11-28(31)36/h4-15,19,24H,16-18,20-21H2,1-3H3,(H,39,40)/t24-/m1/s1
InChIKeyKOCUIYKLRQACMS-XMMPIXPASA-N
MW604.65 g/mol
LogP7.82
Rot. Bonds9

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

4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 146188678) has the molecular formula C34H34F2N2O6 and a molecular weight of 604.65 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID146188678
Molecular FormulaC34H34F2N2O6
Molecular Weight604.65 g/mol
Exact Mass604.24
IUPAC Name4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1
InChIInChI=1S/C34H34F2N2O6/c1-34(2,3)44-33(41)37-17-16-24(18-37)38-19-26(30(32(39)40)29(38)21-42-20-22-8-5-4-6-9-22)23-12-14-25(15-13-23)43-31-27(35)10-7-11-28(31)36/h4-15,19,24H,16-18,20-21H2,1-3H3,(H,39,40)/t24-/m1/s1
InChIKeyKOCUIYKLRQACMS-XMMPIXPASA-N
XLogP7.82
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid (CID 146188678) is 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1.
What is the InChIKey of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is KOCUIYKLRQACMS-XMMPIXPASA-N. The full InChI is InChI=1S/C34H34F2N2O6/c1-34(2,3)44-33(41)37-17-16-24(18-37)38-19-26(30(32(39)40)29(38)21-42-20-22-8-5-4-6-9-22)23-12-14-25(15-13-23)43-31-27(35)10-7-11-28(31)36/h4-15,19,24H,16-18,20-21H2,1-3H3,(H,39,40)/t24-/m1/s1.
What are the key properties of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 604.65 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 146188678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).