5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C41H44F2N10 — CID 123461488

IUPAC5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-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(N2CCC(c3ccccc3)CC2)nc1
InChIInChI=1S/C41H44F2N10/c42-29-20-35-33(48-39(50-35)31-8-4-14-44-31)18-27(29)37-10-11-38(28-19-34-36(21-30(28)43)51-40(49-34)32-9-5-15-45-32)53(37)26-22-46-41(47-23-26)52-16-12-25(13-17-52)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,31-32,37-38,44-45H,4-5,8-17H2,(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1
InChIKeyMIOVTHVUTZHMJM-BHBXGUOQSA-N
MW714.87 g/mol
LogP7.82
Rot. Bonds7

About 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123461488) has the molecular formula C41H44F2N10 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123461488
Molecular FormulaC41H44F2N10
Molecular Weight714.87 g/mol
Exact Mass714.37
IUPAC Name5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-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(N2CCC(c3ccccc3)CC2)nc1
InChIInChI=1S/C41H44F2N10/c42-29-20-35-33(48-39(50-35)31-8-4-14-44-31)18-27(29)37-10-11-38(28-19-34-36(21-30(28)43)51-40(49-34)32-9-5-15-45-32)53(37)26-22-46-41(47-23-26)52-16-12-25(13-17-52)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,31-32,37-38,44-45H,4-5,8-17H2,(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1
InChIKeyMIOVTHVUTZHMJM-BHBXGUOQSA-N
XLogP7.82
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 123461488) is 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-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(N2CCC(c3ccccc3)CC2)nc1.
What is the InChIKey of 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is MIOVTHVUTZHMJM-BHBXGUOQSA-N. The full InChI is InChI=1S/C41H44F2N10/c42-29-20-35-33(48-39(50-35)31-8-4-14-44-31)18-27(29)37-10-11-38(28-19-34-36(21-30(28)43)51-40(49-34)32-9-5-15-45-32)53(37)26-22-46-41(47-23-26)52-16-12-25(13-17-52)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,31-32,37-38,44-45H,4-5,8-17H2,(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1.
What are the key properties of 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 714.87 g/mol, XLogP of 7.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).