1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one

C29H33Cl2N7O — CID 51003396

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 51003396) has the molecular formula C29H33Cl2N7O and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 51003396
• Molecular Formula: C29H33Cl2N7O
• Molecular Weight: 566.54 g/mol
• Exact Mass: 565.21
• IUPAC Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one
• SMILES: CCn1nc(-c2ccncc2)cc1C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
• InChI: InChI=1S/C29H33Cl2N7O/c1-2-38-27(18-23(35-38)19-5-10-32-11-6-19)20-7-13-36(14-8-20)15-9-28(39)37-12-3-4-26(37)29-33-24-16-21(30)22(31)17-25(24)34-29/h5-6,10-11,16-18,20,26H,2-4,7-9,12-15H2,1H3,(H,33,34)/t26-/m0/s1
• InChIKey: JVQXOLQYNONDLF-SANMLTNESA-N
• XLogP: 6.08
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 51003396) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-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-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one is CCn1nc(-c2ccncc2)cc1C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1.

What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one?

The InChIKey is JVQXOLQYNONDLF-SANMLTNESA-N. The full InChI is InChI=1S/C29H33Cl2N7O/c1-2-38-27(18-23(35-38)19-5-10-32-11-6-19)20-7-13-36(14-8-20)15-9-28(39)37-12-3-4-26(37)29-33-24-16-21(30)22(31)17-25(24)34-29/h5-6,10-11,16-18,20,26H,2-4,7-9,12-15H2,1H3,(H,33,34)/t26-/m0/s1.

What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one?

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 566.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).