tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

C24H29FN6O3 — CID 171431657

About tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 171431657) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 171431657
• Molecular Formula: C24H29FN6O3
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.23
• IUPAC Name: tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cc(CO)c(C5CC5)nn34)n2)[C@@H](F)C1
• InChI: InChI=1S/C24H29FN6O3/c1-24(2,3)34-23(33)30-11-16(25)18(12-30)28-20-6-4-5-17(27-20)19-10-26-21-9-15(13-32)22(14-7-8-14)29-31(19)21/h4-6,9-10,14,16,18,32H,7-8,11-13H2,1-3H3,(H,27,28)/t16-,18-/m0/s1
• InChIKey: NRNYOGTYKHOPNV-WMZOPIPTSA-N
• XLogP: 3.53
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 171431657) is tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cc(CO)c(C5CC5)nn34)n2)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is NRNYOGTYKHOPNV-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-24(2,3)34-23(33)30-11-16(25)18(12-30)28-20-6-4-5-17(27-20)19-10-26-21-9-15(13-32)22(14-7-8-14)29-31(19)21/h4-6,9-10,14,16,18,32H,7-8,11-13H2,1-3H3,(H,27,28)/t16-,18-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171431657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).