[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone

C26H28N6O — CID 129231238

About [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone

[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone (PubChem CID 129231238) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone
• PubChem CID: 129231238
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CNC4C3)ccc21
• InChI: InChI=1S/C26H28N6O/c1-30-22-7-6-18(26(33)31-10-8-19-13-28-21(19)15-31)11-20(22)29-25(30)23-12-17-3-2-9-27-24(17)32(23)14-16-4-5-16/h2-3,6-7,9,11-12,16,19,21,28H,4-5,8,10,13-15H2,1H3
• InChIKey: ZFYNMRZRCYWCPX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone (CID 129231238) is [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CNC4C3)ccc21.

What is the InChIKey of [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone?

The InChIKey is ZFYNMRZRCYWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-30-22-7-6-18(26(33)31-10-8-19-13-28-21(19)15-31)11-20(22)29-25(30)23-12-17-3-2-9-27-24(17)32(23)14-16-4-5-16/h2-3,6-7,9,11-12,16,19,21,28H,4-5,8,10,13-15H2,1H3.

What are the key properties of [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone?

[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone has a molecular weight of 440.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone is sourced from PubChem (CID 129231238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).