[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C42H34F2N6O2 — CID 67889174

IUPAC[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C42H34F2N6O2/c43-31-15-9-27(10-16-31)41(51)49-21-1-3-37(49)39-45-33-19-13-29(23-35(33)47-39)25-5-7-26(8-6-25)30-14-20-34-36(24-30)48-40(46-34)38-4-2-22-50(38)42(52)28-11-17-32(44)18-12-28/h5-20,23-24,37-38H,1-4,21-22H2,(H,45,47)(H,46,48)/t37-,38-/m0/s1
InChIKeyNZFZUJVJJOSTAF-UWXQCODUSA-N
MW692.77 g/mol
LogP9.01
Rot. Bonds6

About [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 67889174) has the molecular formula C42H34F2N6O2 and a molecular weight of 692.77 g/mol. Its IUPAC name is [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID67889174
Molecular FormulaC42H34F2N6O2
Molecular Weight692.77 g/mol
Exact Mass692.27
IUPAC Name[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C42H34F2N6O2/c43-31-15-9-27(10-16-31)41(51)49-21-1-3-37(49)39-45-33-19-13-29(23-35(33)47-39)25-5-7-26(8-6-25)30-14-20-34-36(24-30)48-40(46-34)38-4-2-22-50(38)42(52)28-11-17-32(44)18-12-28/h5-20,23-24,37-38H,1-4,21-22H2,(H,45,47)(H,46,48)/t37-,38-/m0/s1
InChIKeyNZFZUJVJJOSTAF-UWXQCODUSA-N
XLogP9.01
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 67889174) is [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NZFZUJVJJOSTAF-UWXQCODUSA-N. The full InChI is InChI=1S/C42H34F2N6O2/c43-31-15-9-27(10-16-31)41(51)49-21-1-3-37(49)39-45-33-19-13-29(23-35(33)47-39)25-5-7-26(8-6-25)30-14-20-34-36(24-30)48-40(46-34)38-4-2-22-50(38)42(52)28-11-17-32(44)18-12-28/h5-20,23-24,37-38H,1-4,21-22H2,(H,45,47)(H,46,48)/t37-,38-/m0/s1.
What are the key properties of [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 692.77 g/mol, XLogP of 9.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[4-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 67889174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).