N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide

C41H46F6N8O3 — CID 137393537

IUPACN-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCC(C)(C)OCC(C)(C)C(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CC(C[C@H](CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C2CCC2)c2ccccc2)C1
InChIInChI=1S/C41H46F6N8O3/c1-38(2,3)58-22-39(4,5)35(57)53-37-50-30-20-26(40(42,43)44)21-48-33(30)55(37)28-17-23(18-28)16-25(24-10-7-6-8-11-24)19-32(56)52-36-49-29-14-15-31(41(45,46)47)51-34(29)54(36)27-12-9-13-27/h6-8,10-11,14-15,20-21,23,25,27-28H,9,12-13,16-19,22H2,1-5H3,(H,49,52,56)(H,50,53,57)/t23?,25-,28?/m1/s1
InChIKeyICXYPKRUJUYKTH-XSGAYFKKSA-N
MW812.86 g/mol
LogP9.87
Rot. Bonds12

About N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide

N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide (PubChem CID 137393537) has the molecular formula C41H46F6N8O3 and a molecular weight of 812.86 g/mol. Its IUPAC name is N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide.

Molecular Properties

Compound NameN-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide
PubChem CID137393537
Molecular FormulaC41H46F6N8O3
Molecular Weight812.86 g/mol
Exact Mass812.36
IUPAC NameN-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCC(C)(C)OCC(C)(C)C(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CC(C[C@H](CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C2CCC2)c2ccccc2)C1
InChIInChI=1S/C41H46F6N8O3/c1-38(2,3)58-22-39(4,5)35(57)53-37-50-30-20-26(40(42,43)44)21-48-33(30)55(37)28-17-23(18-28)16-25(24-10-7-6-8-11-24)19-32(56)52-36-49-29-14-15-31(41(45,46)47)51-34(29)54(36)27-12-9-13-27/h6-8,10-11,14-15,20-21,23,25,27-28H,9,12-13,16-19,22H2,1-5H3,(H,49,52,56)(H,50,53,57)/t23?,25-,28?/m1/s1
InChIKeyICXYPKRUJUYKTH-XSGAYFKKSA-N
XLogP9.87
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.86
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide?
The IUPAC name of N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide (CID 137393537) is N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide.
What is the SMILES notation for N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide?
The canonical SMILES for N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide is CC(C)(C)OCC(C)(C)C(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CC(C[C@H](CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C2CCC2)c2ccccc2)C1.
What is the InChIKey of N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide?
The InChIKey is ICXYPKRUJUYKTH-XSGAYFKKSA-N. The full InChI is InChI=1S/C41H46F6N8O3/c1-38(2,3)58-22-39(4,5)35(57)53-37-50-30-20-26(40(42,43)44)21-48-33(30)55(37)28-17-23(18-28)16-25(24-10-7-6-8-11-24)19-32(56)52-36-49-29-14-15-31(41(45,46)47)51-34(29)54(36)27-12-9-13-27/h6-8,10-11,14-15,20-21,23,25,27-28H,9,12-13,16-19,22H2,1-5H3,(H,49,52,56)(H,50,53,57)/t23?,25-,28?/m1/s1.
What are the key properties of N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide?
N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide has a molecular weight of 812.86 g/mol, XLogP of 9.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2R)-4-[[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]amino]-4-oxo-2-phenylbutyl]cyclobutyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanamide is sourced from PubChem (CID 137393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).