2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine

C28H23Cl2N5 — CID 57392616

IUPAC2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine
SMILESNc1cc(-c2ccc(-c3ccccc3)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H23Cl2N5/c29-21-14-24-25(15-22(21)30)34-27(33-24)26-7-4-12-35(26)28-23(31)13-20(16-32-28)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-16,26H,4,7,12,31H2,(H,33,34)/t26-/m0/s1
InChIKeyUERYIBXZKVQDJW-SANMLTNESA-N
MW500.43 g/mol
LogP7.52
Rot. Bonds4

About 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine

2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine (PubChem CID 57392616) has the molecular formula C28H23Cl2N5 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound Name2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine
PubChem CID57392616
Molecular FormulaC28H23Cl2N5
Molecular Weight500.43 g/mol
Exact Mass499.13
IUPAC Name2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine
SMILESNc1cc(-c2ccc(-c3ccccc3)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H23Cl2N5/c29-21-14-24-25(15-22(21)30)34-27(33-24)26-7-4-12-35(26)28-23(31)13-20(16-32-28)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-16,26H,4,7,12,31H2,(H,33,34)/t26-/m0/s1
InChIKeyUERYIBXZKVQDJW-SANMLTNESA-N
XLogP7.52
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine (CID 57392616) is 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine is Nc1cc(-c2ccc(-c3ccccc3)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is UERYIBXZKVQDJW-SANMLTNESA-N. The full InChI is InChI=1S/C28H23Cl2N5/c29-21-14-24-25(15-22(21)30)34-27(33-24)26-7-4-12-35(26)28-23(31)13-20(16-32-28)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-16,26H,4,7,12,31H2,(H,33,34)/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine?
2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 500.43 g/mol, XLogP of 7.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 57392616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).