1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one

C23H26Cl2N6O — CID 53326530

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H26Cl2N6O/c24-16-12-18-19(13-17(16)25)29-23(28-18)21-2-1-8-31(21)22(32)5-11-30-9-3-15(4-10-30)20-14-26-6-7-27-20/h6-7,12-15,21H,1-5,8-11H2,(H,28,29)/t21-/m0/s1
InChIKeyLUYSYRSQNLCVNS-NRFANRHFSA-N
MW473.41 g/mol
LogP4.59
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one (PubChem CID 53326530) has the molecular formula C23H26Cl2N6O and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
PubChem CID53326530
Molecular FormulaC23H26Cl2N6O
Molecular Weight473.41 g/mol
Exact Mass472.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H26Cl2N6O/c24-16-12-18-19(13-17(16)25)29-23(28-18)21-2-1-8-31(21)22(32)5-11-30-9-3-15(4-10-30)20-14-26-6-7-27-20/h6-7,12-15,21H,1-5,8-11H2,(H,28,29)/t21-/m0/s1
InChIKeyLUYSYRSQNLCVNS-NRFANRHFSA-N
XLogP4.59
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one (CID 53326530) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one is O=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one?
The InChIKey is LUYSYRSQNLCVNS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26Cl2N6O/c24-16-12-18-19(13-17(16)25)29-23(28-18)21-2-1-8-31(21)22(32)5-11-30-9-3-15(4-10-30)20-14-26-6-7-27-20/h6-7,12-15,21H,1-5,8-11H2,(H,28,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one has a molecular weight of 473.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 53326530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).