(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid

C26H24F2N4O4 — CID 122445623

IUPAC(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H24F2N4O4/c27-26(28)36-19-10-8-18(9-11-19)16-32-22(30-20-7-4-14-29-24(20)32)12-13-23(33)31-21(25(34)35)15-17-5-2-1-3-6-17/h1-11,14,21,26H,12-13,15-16H2,(H,31,33)(H,34,35)/t21-/m1/s1
InChIKeyJCPQTSXHUVPPJP-OAQYLSRUSA-N
MW494.50 g/mol
LogP3.83
Rot. Bonds11

About (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid

(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid (PubChem CID 122445623) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid
PubChem CID122445623
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H24F2N4O4/c27-26(28)36-19-10-8-18(9-11-19)16-32-22(30-20-7-4-14-29-24(20)32)12-13-23(33)31-21(25(34)35)15-17-5-2-1-3-6-17/h1-11,14,21,26H,12-13,15-16H2,(H,31,33)(H,34,35)/t21-/m1/s1
InChIKeyJCPQTSXHUVPPJP-OAQYLSRUSA-N
XLogP3.83
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445615
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
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-(1-pyridin-2-ylethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 174235348
N-(4-methoxyphenyl)-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 20867188
N-[(3-fluorophenyl)methyl]-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445601
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(1-pyridin-2-ylethyl)propanamide
CID 174235385
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 122445707
N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122485163
(3S)-3-(4-chlorophenyl)-2-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
CID 140836291

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid (CID 122445623) is (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid is O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is JCPQTSXHUVPPJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c27-26(28)36-19-10-8-18(9-11-19)16-32-22(30-20-7-4-14-29-24(20)32)12-13-23(33)31-21(25(34)35)15-17-5-2-1-3-6-17/h1-11,14,21,26H,12-13,15-16H2,(H,31,33)(H,34,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 494.50 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).