2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C30H36N8O2 — CID 134219451

About 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 134219451) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 134219451
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• SMILES: CN(C)C/C=C/C(=O)N[C@H]1CNC[C@@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C
• InChI: InChI=1S/C30H36N8O2/c1-36(2)13-5-7-27(39)33-23-16-31-17-24(23)35-30(40)21-10-11-25-22(14-21)34-29(37(25)3)26-15-20-6-4-12-32-28(20)38(26)18-19-8-9-19/h4-7,10-12,14-15,19,23-24,31H,8-9,13,16-18H2,1-3H3,(H,33,39)(H,35,40)/b7-5+/t23-,24-/m0/s1
• InChIKey: ZLBVSEGRTNQHQH-UUMVYCCLSA-N
• XLogP: 2.30
• TPSA: 109.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 134219451) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is CN(C)C/C=C/C(=O)N[C@H]1CNC[C@@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.

What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is ZLBVSEGRTNQHQH-UUMVYCCLSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-36(2)13-5-7-27(39)33-23-16-31-17-24(23)35-30(40)21-10-11-25-22(14-21)34-29(37(25)3)26-15-20-6-4-12-32-28(20)38(26)18-19-8-9-19/h4-7,10-12,14-15,19,23-24,31H,8-9,13,16-18H2,1-3H3,(H,33,39)(H,35,40)/b7-5+/t23-,24-/m0/s1.

What are the key properties of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3S,4S)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 134219451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).