N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C29H32F3N5O2 — CID 122485164

IUPACN-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCC(C)CNc1ccc([C@H](C)NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N5O2/c1-19(2)17-34-23-10-8-22(9-11-23)20(3)35-27(38)15-14-26-36-25-5-4-16-33-28(25)37(26)18-21-6-12-24(13-7-21)39-29(30,31)32/h4-13,16,19-20,34H,14-15,17-18H2,1-3H3,(H,35,38)/t20-/m0/s1
InChIKeyWFBRIIOZKKBDSK-FQEVSTJZSA-N
MW539.60 g/mol
LogP6.26
Rot. Bonds11

About N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122485164) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID122485164
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC NameN-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCC(C)CNc1ccc([C@H](C)NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N5O2/c1-19(2)17-34-23-10-8-22(9-11-23)20(3)35-27(38)15-14-26-36-25-5-4-16-33-28(25)37(26)18-21-6-12-24(13-7-21)39-29(30,31)32/h4-13,16,19-20,34H,14-15,17-18H2,1-3H3,(H,35,38)/t20-/m0/s1
InChIKeyWFBRIIOZKKBDSK-FQEVSTJZSA-N
XLogP6.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122485163
N-(1-pyridin-2-ylethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 174235348
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445548
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445615
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445665
N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 174237650
3-[3-[(4-bromophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 174235379
N-(2-oxo-1-piperidin-4-ylpropyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445698
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
CID 122485104
N-(1,3-oxazol-2-yl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445596
3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 122445690
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;methyl (2R)-3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate
CID 159928105

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 122485164) is N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is CC(C)CNc1ccc([C@H](C)NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is WFBRIIOZKKBDSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-19(2)17-34-23-10-8-22(9-11-23)20(3)35-27(38)15-14-26-36-25-5-4-16-33-28(25)37(26)18-21-6-12-24(13-7-21)39-29(30,31)32/h4-13,16,19-20,34H,14-15,17-18H2,1-3H3,(H,35,38)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 539.60 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122485164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).