tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C25H27F4N5O2 — CID 163677775

About tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 163677775) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 163677775
• Molecular Formula: C25H27F4N5O2
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4ccc(C5(C(F)(F)F)CC5)cn34)n2)[C@@H](F)C1
• InChI: InChI=1S/C25H27F4N5O2/c1-23(2,3)36-22(35)33-13-16(26)18(14-33)32-20-6-4-5-17(31-20)19-11-30-21-8-7-15(12-34(19)21)24(9-10-24)25(27,28)29/h4-8,11-12,16,18H,9-10,13-14H2,1-3H3,(H,31,32)/t16-,18-/m0/s1
• InChIKey: JIEQFTOGODFFOU-WMZOPIPTSA-N
• XLogP: 5.36
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 163677775) is tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4ccc(C5(C(F)(F)F)CC5)cn34)n2)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is JIEQFTOGODFFOU-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c1-23(2,3)36-22(35)33-13-16(26)18(14-33)32-20-6-4-5-17(31-20)19-11-30-21-8-7-15(12-34(19)21)24(9-10-24)25(27,28)29/h4-8,11-12,16,18H,9-10,13-14H2,1-3H3,(H,31,32)/t16-,18-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163677775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).