6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C34H37F2N7O — CID 123430109

IUPAC6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)COc1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1
InChIInChI=1S/C34H37F2N7O/c35-32(36)19-44-23-9-7-22(8-10-23)43-30(20-5-11-24-28(17-20)41-33(39-24)26-3-1-15-37-26)13-14-31(43)21-6-12-25-29(18-21)42-34(40-25)27-4-2-16-38-27/h5-12,17-18,26-27,30-32,37-38H,1-4,13-16,19H2,(H,39,41)(H,40,42)/t26-,27-,30-,31+/m0/s1
InChIKeyPKNMLCPKPFLJJY-QQPIMWAISA-N
MW597.71 g/mol
LogP7.01
Rot. Bonds8

About 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123430109) has the molecular formula C34H37F2N7O and a molecular weight of 597.71 g/mol. Its IUPAC name is 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123430109
Molecular FormulaC34H37F2N7O
Molecular Weight597.71 g/mol
Exact Mass597.30
IUPAC Name6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)COc1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1
InChIInChI=1S/C34H37F2N7O/c35-32(36)19-44-23-9-7-22(8-10-23)43-30(20-5-11-24-28(17-20)41-33(39-24)26-3-1-15-37-26)13-14-31(43)21-6-12-25-29(18-21)42-34(40-25)27-4-2-16-38-27/h5-12,17-18,26-27,30-32,37-38H,1-4,13-16,19H2,(H,39,41)(H,40,42)/t26-,27-,30-,31+/m0/s1
InChIKeyPKNMLCPKPFLJJY-QQPIMWAISA-N
XLogP7.01
TPSA93.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 123430109) is 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is FC(F)COc1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1.
What is the InChIKey of 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is PKNMLCPKPFLJJY-QQPIMWAISA-N. The full InChI is InChI=1S/C34H37F2N7O/c35-32(36)19-44-23-9-7-22(8-10-23)43-30(20-5-11-24-28(17-20)41-33(39-24)26-3-1-15-37-26)13-14-31(43)21-6-12-25-29(18-21)42-34(40-25)27-4-2-16-38-27/h5-12,17-18,26-27,30-32,37-38H,1-4,13-16,19H2,(H,39,41)(H,40,42)/t26-,27-,30-,31+/m0/s1.
What are the key properties of 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 597.71 g/mol, XLogP of 7.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-1-[4-(2,2-difluoroethoxy)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123430109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).