(3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone

C32H40N6O2 — CID 145329973

About (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone

(3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone (PubChem CID 145329973) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone
• PubChem CID: 145329973
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone
• SMILES: CCC1CN(C(=O)c2cc(C)c3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3CC2CCOC2)C(C)C1N
• InChI: InChI=1S/C32H40N6O2/c1-4-23-17-36(20(3)28(23)33)32(39)25-12-19(2)29-26(13-25)35-31(38(29)16-22-9-11-40-18-22)27-14-24-6-5-10-34-30(24)37(27)15-21-7-8-21/h5-6,10,12-14,20-23,28H,4,7-9,11,15-18,33H2,1-3H3
• InChIKey: AFCMJZHHMMQXLT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone?

The IUPAC name of (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone (CID 145329973) is (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone.

What is the SMILES notation for (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone is CCC1CN(C(=O)c2cc(C)c3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3CC2CCOC2)C(C)C1N.

What is the InChIKey of (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone?

The InChIKey is AFCMJZHHMMQXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-4-23-17-36(20(3)28(23)33)32(39)25-12-19(2)29-26(13-25)35-31(38(29)16-22-9-11-40-18-22)27-14-24-6-5-10-34-30(24)37(27)15-21-7-8-21/h5-6,10,12-14,20-23,28H,4,7-9,11,15-18,33H2,1-3H3.

What are the key properties of (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone?

(3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone has a molecular weight of 540.71 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-ethyl-2-methylpyrrolidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 145329973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).