7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

C28H25FN6 — CID 59450051

IUPAC7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESFc1cc(C#Cc2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)cc2[nH]c([C@@H]3CCCN3)nc12
InChIInChI=1S/C28H25FN6/c29-20-14-17(15-24-26(20)35-28(33-24)23-4-2-12-31-23)6-5-16-7-9-19-18(13-16)8-10-21-25(19)34-27(32-21)22-3-1-11-30-22/h7-10,13-15,22-23,30-31H,1-4,11-12H2,(H,32,34)(H,33,35)/t22-,23-/m0/s1
InChIKeyWXAKVCMKWQGXDN-GOTSBHOMSA-N
MW464.55 g/mol
LogP4.98
Rot. Bonds2

About 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 59450051) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
PubChem CID59450051
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESFc1cc(C#Cc2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)cc2[nH]c([C@@H]3CCCN3)nc12
InChIInChI=1S/C28H25FN6/c29-20-14-17(15-24-26(20)35-28(33-24)23-4-2-12-31-23)6-5-16-7-9-19-18(13-16)8-10-21-25(19)34-27(32-21)22-3-1-11-30-22/h7-10,13-15,22-23,30-31H,1-4,11-12H2,(H,32,34)(H,33,35)/t22-,23-/m0/s1
InChIKeyWXAKVCMKWQGXDN-GOTSBHOMSA-N
XLogP4.98
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 59450051) is 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is Fc1cc(C#Cc2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)cc2[nH]c([C@@H]3CCCN3)nc12.
What is the InChIKey of 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The InChIKey is WXAKVCMKWQGXDN-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H25FN6/c29-20-14-17(15-24-26(20)35-28(33-24)23-4-2-12-31-23)6-5-16-7-9-19-18(13-16)8-10-21-25(19)34-27(32-21)22-3-1-11-30-22/h7-10,13-15,22-23,30-31H,1-4,11-12H2,(H,32,34)(H,33,35)/t22-,23-/m0/s1.
What are the key properties of 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 464.55 g/mol, XLogP of 4.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 59450051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).