tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C24H29ClFN7O3 — CID 164945303

About tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 164945303) has the molecular formula C24H29ClFN7O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 164945303
• Molecular Formula: C24H29ClFN7O3
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.20
• IUPAC Name: tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: Cc1c(C(N)=O)nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn12
• InChI: InChI=1S/C24H29ClFN7O3/c1-14-18(19(27)34)31-21-20(30-16(12-33(14)21)15-5-8-28-17(25)11-15)29-13-24(26)6-9-32(10-7-24)22(35)36-23(2,3)4/h5,8,11-12H,6-7,9-10,13H2,1-4H3,(H2,27,34)(H,29,30)
• InChIKey: MBLNPHDISSVVGW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 164945303) is tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is Cc1c(C(N)=O)nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn12.

What is the InChIKey of tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is MBLNPHDISSVVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O3/c1-14-18(19(27)34)31-21-20(30-16(12-33(14)21)15-5-8-28-17(25)11-15)29-13-24(26)6-9-32(10-7-24)22(35)36-23(2,3)4/h5,8,11-12H,6-7,9-10,13H2,1-4H3,(H2,27,34)(H,29,30).

What are the key properties of tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 517.99 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-carbamoyl-6-(2-chloro-4-pyridinyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164945303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).