5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C35H40F2N10 — CID 66630659

IUPAC5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C35H40F2N10/c36-23-16-29-27(42-33(44-29)25-6-4-10-38-25)14-21(23)31-8-9-32(47(31)20-18-40-35(41-19-20)46-12-2-1-3-13-46)22-15-28-30(17-24(22)37)45-34(43-28)26-7-5-11-39-26/h14-19,25-26,31-32,38-39H,1-13H2,(H,42,44)(H,43,45)/t25-,26-,31-,32+/m0/s1
InChIKeyBQLGAJYROAQBPO-NWDGNEFISA-N
MW638.77 g/mol
LogP6.43
Rot. Bonds6

About 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630659) has the molecular formula C35H40F2N10 and a molecular weight of 638.77 g/mol. Its IUPAC name is 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66630659
Molecular FormulaC35H40F2N10
Molecular Weight638.77 g/mol
Exact Mass638.34
IUPAC Name5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C35H40F2N10/c36-23-16-29-27(42-33(44-29)25-6-4-10-38-25)14-21(23)31-8-9-32(47(31)20-18-40-35(41-19-20)46-12-2-1-3-13-46)22-15-28-30(17-24(22)37)45-34(43-28)26-7-5-11-39-26/h14-19,25-26,31-32,38-39H,1-13H2,(H,42,44)(H,43,45)/t25-,26-,31-,32+/m0/s1
InChIKeyBQLGAJYROAQBPO-NWDGNEFISA-N
XLogP6.43
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66630659) is 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cnc(N2CCCCC2)nc1.
What is the InChIKey of 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is BQLGAJYROAQBPO-NWDGNEFISA-N. The full InChI is InChI=1S/C35H40F2N10/c36-23-16-29-27(42-33(44-29)25-6-4-10-38-25)14-21(23)31-8-9-32(47(31)20-18-40-35(41-19-20)46-12-2-1-3-13-46)22-15-28-30(17-24(22)37)45-34(43-28)26-7-5-11-39-26/h14-19,25-26,31-32,38-39H,1-13H2,(H,42,44)(H,43,45)/t25-,26-,31-,32+/m0/s1.
What are the key properties of 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 638.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66630659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).