3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C53H48F3N9O4S — CID 162596623

About 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 162596623) has the molecular formula C53H48F3N9O4S and a molecular weight of 964.09 g/mol. Its IUPAC name is 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
• PubChem CID: 162596623
• Molecular Formula: C53H48F3N9O4S
• Molecular Weight: 964.09 g/mol
• Exact Mass: 963.35
• IUPAC Name: 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
• SMILES: Cc1cnc(NC(=O)CCc2nc3c(-c4cccc(COc5ccc(Cn6c(CCC(=O)N[C@@H](C)c7ccc(F)cc7)nc7cccnc76)cc5)c4)ccnc3n2Cc2ccc(OC(C)(F)F)cc2)s1
• InChI: InChI=1S/C53H48F3N9O4S/c1-33-29-59-52(70-33)63-48(67)24-22-46-62-49-43(25-27-58-51(49)65(46)31-36-11-19-42(20-12-36)69-53(3,55)56)39-7-4-6-37(28-39)32-68-41-17-9-35(10-18-41)30-64-45(61-44-8-5-26-57-50(44)64)21-23-47(66)60-34(2)38-13-15-40(54)16-14-38/h4-20,25-29,34H,21-24,30-32H2,1-3H3,(H,60,66)(H,59,63,67)/t34-/m0/s1
• InChIKey: FDLNTGXGZPGUIR-UMSFTDKQSA-N
• XLogP: 10.80
• TPSA: 150.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.09
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?

The IUPAC name of 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 162596623) is 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

What is the SMILES notation for 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?

The canonical SMILES for 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is Cc1cnc(NC(=O)CCc2nc3c(-c4cccc(COc5ccc(Cn6c(CCC(=O)N[C@@H](C)c7ccc(F)cc7)nc7cccnc76)cc5)c4)ccnc3n2Cc2ccc(OC(C)(F)F)cc2)s1.

What is the InChIKey of 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?

The InChIKey is FDLNTGXGZPGUIR-UMSFTDKQSA-N. The full InChI is InChI=1S/C53H48F3N9O4S/c1-33-29-59-52(70-33)63-48(67)24-22-46-62-49-43(25-27-58-51(49)65(46)31-36-11-19-42(20-12-36)69-53(3,55)56)39-7-4-6-37(28-39)32-68-41-17-9-35(10-18-41)30-64-45(61-44-8-5-26-57-50(44)64)21-23-47(66)60-34(2)38-13-15-40(54)16-14-38/h4-20,25-29,34H,21-24,30-32H2,1-3H3,(H,60,66)(H,59,63,67)/t34-/m0/s1.

What are the key properties of 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?

3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 964.09 g/mol, XLogP of 10.80, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[[3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]imidazo[4,5-b]pyridin-7-yl]phenyl]methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 162596623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).