tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C28H35N7O4 — CID 155433397

About tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 155433397) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 155433397
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCCC(N(C(=O)O)C(C)(C)C)C4)cc(OC)c3n2C)cc2nccnc21
• InChI: InChI=1S/C28H35N7O4/c1-7-34-21(15-20-24(34)30-11-10-29-20)25-31-19-13-17(14-22(39-6)23(19)32(25)5)26(36)33-12-8-9-18(16-33)35(27(37)38)28(2,3)4/h10-11,13-15,18H,7-9,12,16H2,1-6H3,(H,37,38)
• InChIKey: NNMXEYWJQYHZSZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 155433397) is tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is CCn1c(-c2nc3cc(C(=O)N4CCCC(N(C(=O)O)C(C)(C)C)C4)cc(OC)c3n2C)cc2nccnc21.

What is the InChIKey of tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is NNMXEYWJQYHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-7-34-21(15-20-24(34)30-11-10-29-20)25-31-19-13-17(14-22(39-6)23(19)32(25)5)26(36)33-12-8-9-18(16-33)35(27(37)38)28(2,3)4/h10-11,13-15,18H,7-9,12,16H2,1-6H3,(H,37,38).

What are the key properties of tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 533.63 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 155433397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).