N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide

C27H27ClF2N4O2 — CID 122485104

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCc1cnc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccc(Cl)cc1)n2Cc1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C27H27ClF2N4O2/c1-17-14-23-26(31-15-17)34(16-19-4-10-22(11-5-19)36-27(3,29)30)24(33-23)12-13-25(35)32-18(2)20-6-8-21(28)9-7-20/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,32,35)/t18-/m0/s1
InChIKeyFHLAEAZPUDAEPC-SFHVURJKSA-N
MW512.99 g/mol
LogP6.24
Rot. Bonds9

About N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122485104) has the molecular formula C27H27ClF2N4O2 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID122485104
Molecular FormulaC27H27ClF2N4O2
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCc1cnc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccc(Cl)cc1)n2Cc1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C27H27ClF2N4O2/c1-17-14-23-26(31-15-17)34(16-19-4-10-22(11-5-19)36-27(3,29)30)24(33-23)12-13-25(35)32-18(2)20-6-8-21(28)9-7-20/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,32,35)/t18-/m0/s1
InChIKeyFHLAEAZPUDAEPC-SFHVURJKSA-N
XLogP6.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-[3-[(4-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
CID 174235355
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-[(1S)-1-[4-(2-methylpropylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122485164
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[(4-fluorophenyl)methyl]-5-methylimidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445752
3-[3-[(4-bromophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 174235379
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445615
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
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide
CID 122485106
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-[(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
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 122445707

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of 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) is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide is Cc1cnc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccc(Cl)cc1)n2Cc1ccc(OC(C)(F)F)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is FHLAEAZPUDAEPC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27ClF2N4O2/c1-17-14-23-26(31-15-17)34(16-19-4-10-22(11-5-19)36-27(3,29)30)24(33-23)12-13-25(35)32-18(2)20-6-8-21(28)9-7-20/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,32,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 512.99 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).