N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide

C58H51F4N13O2S2 — CID 163568413

About N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide

N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide (PubChem CID 163568413) has the molecular formula C58H51F4N13O2S2 and a molecular weight of 1102.26 g/mol. Its IUPAC name is N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide
• PubChem CID: 163568413
• Molecular Formula: C58H51F4N13O2S2
• Molecular Weight: 1102.26 g/mol
• Exact Mass: 1101.37
• IUPAC Name: N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide
• SMILES: CCc1cc(C2CCN(Cc3ccc4ncc(-c5cnc(Nc6ccc(C(=O)Nc7c(N)cccc7F)cc6F)s5)n4c3)C2)cc(F)c1NC(=O)c1ccc(Nc2ncc(-c3cnc4cc(CN5CCCC5)ccn34)s2)c(F)c1
• InChI: InChI=1S/C58H51F4N13O2S2/c1-2-35-21-39(24-43(62)53(35)70-55(76)36-9-11-45(41(60)22-36)68-57-66-27-49(78-57)47-25-65-52-20-33(14-19-74(47)52)29-72-16-3-4-17-72)38-15-18-73(32-38)30-34-8-13-51-64-26-48(75(51)31-34)50-28-67-58(79-50)69-46-12-10-37(23-42(46)61)56(77)71-54-40(59)6-5-7-44(54)63/h5-14,19-28,31,38H,2-4,15-18,29-30,32,63H2,1H3,(H,66,68)(H,67,69)(H,70,76)(H,71,77)
• InChIKey: FXDQWAVRRNBNGD-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 175.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.26
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide?

The IUPAC name of N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide (CID 163568413) is N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide.

What is the SMILES notation for N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide?

The canonical SMILES for N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide is CCc1cc(C2CCN(Cc3ccc4ncc(-c5cnc(Nc6ccc(C(=O)Nc7c(N)cccc7F)cc6F)s5)n4c3)C2)cc(F)c1NC(=O)c1ccc(Nc2ncc(-c3cnc4cc(CN5CCCC5)ccn34)s2)c(F)c1.

What is the InChIKey of N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide?

The InChIKey is FXDQWAVRRNBNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51F4N13O2S2/c1-2-35-21-39(24-43(62)53(35)70-55(76)36-9-11-45(41(60)22-36)68-57-66-27-49(78-57)47-25-65-52-20-33(14-19-74(47)52)29-72-16-3-4-17-72)38-15-18-73(32-38)30-34-8-13-51-64-26-48(75(51)31-34)50-28-67-58(79-50)69-46-12-10-37(23-42(46)61)56(77)71-54-40(59)6-5-7-44(54)63/h5-14,19-28,31,38H,2-4,15-18,29-30,32,63H2,1H3,(H,66,68)(H,67,69)(H,70,76)(H,71,77).

What are the key properties of N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide?

N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide has a molecular weight of 1102.26 g/mol, XLogP of 12.51, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-6-fluorophenyl)-4-[[5-[6-[[3-[3-ethyl-5-fluoro-4-[[3-fluoro-4-[[5-[7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoyl]amino]phenyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]-3-fluorobenzamide is sourced from PubChem (CID 163568413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).