4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide

C37H30FN9O2S — CID 171495230

About 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide (PubChem CID 171495230) has the molecular formula C37H30FN9O2S and a molecular weight of 683.77 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide
• PubChem CID: 171495230
• Molecular Formula: C37H30FN9O2S
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.22
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide
• SMILES: NC(=O)c1nc2c(C(=O)N3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1
• InChI: InChI=1S/C37H30FN9O2S/c38-24-19-27(31-30(20-24)50-36(44-31)33(40)48)37(49)46-17-15-45(16-18-46)21-22-8-10-25(11-9-22)47-34(26-7-4-14-41-32(26)39)43-29-13-12-28(42-35(29)47)23-5-2-1-3-6-23/h1-14,19-20H,15-18,21H2,(H2,39,41)(H2,40,48)
• InChIKey: BABYKEDJZZSWGX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 149.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide?

The IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide (CID 171495230) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide is NC(=O)c1nc2c(C(=O)N3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1.

What is the InChIKey of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide?

The InChIKey is BABYKEDJZZSWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN9O2S/c38-24-19-27(31-30(20-24)50-36(44-31)33(40)48)37(49)46-17-15-45(16-18-46)21-22-8-10-25(11-9-22)47-34(26-7-4-14-41-32(26)39)43-29-13-12-28(42-35(29)47)23-5-2-1-3-6-23/h1-14,19-20H,15-18,21H2,(H2,39,41)(H2,40,48).

What are the key properties of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide?

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide has a molecular weight of 683.77 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-6-fluoro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 171495230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).