tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C27H30FN7O3S — CID 172554879

About tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 172554879) has the molecular formula C27H30FN7O3S and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 172554879
• Molecular Formula: C27H30FN7O3S
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.21
• IUPAC Name: tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
• InChI: InChI=1S/C27H30FN7O3S/c1-27(2,3)38-26(37)35-11-4-5-20(35)24(36)29-10-12-34-16-32-19-14-30-23(13-21(19)34)33-25-31-15-22(39-25)17-6-8-18(28)9-7-17/h6-9,13-16,20H,4-5,10-12H2,1-3H3,(H,29,36)(H,30,31,33)/t20-/m0/s1
• InChIKey: UWMHJATUXDYGFY-FQEVSTJZSA-N
• XLogP: 4.95
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 172554879) is tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21.

What is the InChIKey of tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is UWMHJATUXDYGFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FN7O3S/c1-27(2,3)38-26(37)35-11-4-5-20(35)24(36)29-10-12-34-16-32-19-14-30-23(13-21(19)34)33-25-31-15-22(39-25)17-6-8-18(28)9-7-17/h6-9,13-16,20H,4-5,10-12H2,1-3H3,(H,29,36)(H,30,31,33)/t20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172554879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).