2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C37H36F2N6O4 — CID 66789118

IUPAC2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6C(=O)O)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C37H36F2N6O4/c1-36(2,3)49-35(48)45-15-5-7-31(45)33-41-27-13-10-21(18-28(27)42-33)20-8-11-23-24-12-9-22(17-26(24)37(38,39)25(23)16-20)29-19-40-32(43-29)30-6-4-14-44(30)34(46)47/h8-13,16-19,30-31H,4-7,14-15H2,1-3H3,(H,40,43)(H,41,42)(H,46,47)
InChIKeyIMUGBNQEACYTKK-UHFFFAOYSA-N
MW666.73 g/mol
LogP8.63
Rot. Bonds4

About 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66789118) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID66789118
Molecular FormulaC37H36F2N6O4
Molecular Weight666.73 g/mol
Exact Mass666.28
IUPAC Name2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6C(=O)O)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C37H36F2N6O4/c1-36(2,3)49-35(48)45-15-5-7-31(45)33-41-27-13-10-21(18-28(27)42-33)20-8-11-23-24-12-9-22(17-26(24)37(38,39)25(23)16-20)29-19-40-32(43-29)30-6-4-14-44(30)34(46)47/h8-13,16-19,30-31H,4-7,14-15H2,1-3H3,(H,40,43)(H,41,42)(H,46,47)
InChIKeyIMUGBNQEACYTKK-UHFFFAOYSA-N
XLogP8.63
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66789118) is 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6C(=O)O)[nH]5)ccc3-4)cc2[nH]1.
What is the InChIKey of 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IMUGBNQEACYTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-36(2,3)49-35(48)45-15-5-7-31(45)33-41-27-13-10-21(18-28(27)42-33)20-8-11-23-24-12-9-22(17-26(24)37(38,39)25(23)16-20)29-19-40-32(43-29)30-6-4-14-44(30)34(46)47/h8-13,16-19,30-31H,4-7,14-15H2,1-3H3,(H,40,43)(H,41,42)(H,46,47).
What are the key properties of 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 666.73 g/mol, XLogP of 8.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66789118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).