4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane

C43H46FN9OS — CID 171494710

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

4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane (PubChem CID 171494710) has the molecular formula C43H46FN9OS and a molecular weight of 755.97 g/mol. Its IUPAC name is 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane
• PubChem CID: 171494710
• Molecular Formula: C43H46FN9OS
• Molecular Weight: 755.97 g/mol
• Exact Mass: 755.35
• IUPAC Name: 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane
• SMILES: C=C(NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1)c1cc(F)cc2sc(C(N)=O)nc12.CC.CC
• InChI: InChI=1S/C39H34FN9OS.2C2H6/c1-23(30-20-26(40)21-33-34(30)47-39(51-33)36(42)50)44-27-15-18-48(19-16-27)22-24-9-11-28(12-10-24)49-37(29-8-5-17-43-35(29)41)46-32-14-13-31(45-38(32)49)25-6-3-2-4-7-25;2*1-2/h2-14,17,20-21,27,44H,1,15-16,18-19,22H2,(H2,41,43)(H2,42,50);2*1-2H3
• InChIKey: FUPNKBHNLQOJIQ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.97
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane (CID 171494710) is 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane.

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

The canonical SMILES for 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane is C=C(NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1)c1cc(F)cc2sc(C(N)=O)nc12.CC.CC.

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

The InChIKey is FUPNKBHNLQOJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN9OS.2C2H6/c1-23(30-20-26(40)21-33-34(30)47-39(51-33)36(42)50)44-27-15-18-48(19-16-27)22-24-9-11-28(12-10-24)49-37(29-8-5-17-43-35(29)41)46-32-14-13-31(45-38(32)49)25-6-3-2-4-7-25;2*1-2/h2-14,17,20-21,27,44H,1,15-16,18-19,22H2,(H2,41,43)(H2,42,50);2*1-2H3.

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

4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane has a molecular weight of 755.97 g/mol, XLogP of 8.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]ethenyl]-6-fluoro-1,3-benzothiazole-2-carboxamide;ethane is sourced from PubChem (CID 171494710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).