tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene

C32H37F2N5O3 — CID 144859143

About tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene

tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene (PubChem CID 144859143) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene
• PubChem CID: 144859143
• Molecular Formula: C32H37F2N5O3
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc4c(cc3F)nc3n4CCC3)cn2)CC1.CC(F)Oc1ccccc1
• InChI: InChI=1S/C24H28FN5O2.C8H9FO/c1-24(2,3)32-23(31)29-11-9-28(10-12-29)21-7-6-16(15-26-21)17-13-20-19(14-18(17)25)27-22-5-4-8-30(20)22;1-7(9)10-8-5-3-2-4-6-8/h6-7,13-15H,4-5,8-12H2,1-3H3;2-7H,1H3
• InChIKey: CNGCUANDUYKJDD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene?

The IUPAC name of tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene (CID 144859143) is tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene.

What is the SMILES notation for tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene?

The canonical SMILES for tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc4c(cc3F)nc3n4CCC3)cn2)CC1.CC(F)Oc1ccccc1.

What is the InChIKey of tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene?

The InChIKey is CNGCUANDUYKJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2.C8H9FO/c1-24(2,3)32-23(31)29-11-9-28(10-12-29)21-7-6-16(15-26-21)17-13-20-19(14-18(17)25)27-22-5-4-8-30(20)22;1-7(9)10-8-5-3-2-4-6-8/h6-7,13-15H,4-5,8-12H2,1-3H3;2-7H,1H3.

What are the key properties of tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene?

tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene has a molecular weight of 577.68 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene is sourced from PubChem (CID 144859143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).