(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide

C62H63ClF2N12O5 — CID 158151735

IUPAC(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1.Cc1ccc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(-c3ccc(F)cc3)c2n1.Cc1cnc2c(c1)nc(NC(=O)CC(C)(C)C)n2C1CCC1
InChIInChI=1S/C23H21FN4O2.C22H18ClFN4O2.C17H24N4O/c1-15-8-13-19-21(25-15)28(18-11-9-17(24)10-12-18)22(26-19)27-20(29)14-23(2,30)16-6-4-3-5-7-16;1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16;1-11-8-13-15(18-10-11)21(12-6-5-7-12)16(19-13)20-14(22)9-17(2,3)4/h3-13,30H,14H2,1-2H3,(H,26,27,29);2-12,30H,13H2,1H3,(H,25,27,29);8,10,12H,5-7,9H2,1-4H3,(H,19,20,22)/t23-;22-;/m00./s1
InChIKeyFVESAJYFBYEIKX-NGQCLHCUSA-N
MW1129.71 g/mol
LogP12.39
Rot. Bonds13

About (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide

(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 158151735) has the molecular formula C62H63ClF2N12O5 and a molecular weight of 1129.71 g/mol. Its IUPAC name is (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID158151735
Molecular FormulaC62H63ClF2N12O5
Molecular Weight1129.71 g/mol
Exact Mass1128.47
IUPAC Name(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1.Cc1ccc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(-c3ccc(F)cc3)c2n1.Cc1cnc2c(c1)nc(NC(=O)CC(C)(C)C)n2C1CCC1
InChIInChI=1S/C23H21FN4O2.C22H18ClFN4O2.C17H24N4O/c1-15-8-13-19-21(25-15)28(18-11-9-17(24)10-12-18)22(26-19)27-20(29)14-23(2,30)16-6-4-3-5-7-16;1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16;1-11-8-13-15(18-10-11)21(12-6-5-7-12)16(19-13)20-14(22)9-17(2,3)4/h3-13,30H,14H2,1-2H3,(H,26,27,29);2-12,30H,13H2,1H3,(H,25,27,29);8,10,12H,5-7,9H2,1-4H3,(H,19,20,22)/t23-;22-;/m00./s1
InChIKeyFVESAJYFBYEIKX-NGQCLHCUSA-N
XLogP12.39
TPSA219.89 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.71
LogP ≤ 512.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide with MolForge

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Related Compounds

(3R)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-pyridin-2-ylbutanamide
CID 130359661
(3S)-N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 130359690
(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
CID 130359743
3-(4-chlorophenyl)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
CID 130361166
3-(2-chlorophenyl)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
CID 130361168
3-(3-chlorophenyl)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
CID 130361328
(3S)-N-[3-cyclobutyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
CID 130361344
(3S)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
CID 130361345
(3S)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 130361347
(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
CID 130361353
(3S)-3-(4-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
CID 130361364
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-4-fluoro-3-hydroxy-3-phenylbutanamide
CID 130361385

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (CID 158151735) is (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1.Cc1ccc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(-c3ccc(F)cc3)c2n1.Cc1cnc2c(c1)nc(NC(=O)CC(C)(C)C)n2C1CCC1.
What is the InChIKey of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is FVESAJYFBYEIKX-NGQCLHCUSA-N. The full InChI is InChI=1S/C23H21FN4O2.C22H18ClFN4O2.C17H24N4O/c1-15-8-13-19-21(25-15)28(18-11-9-17(24)10-12-18)22(26-19)27-20(29)14-23(2,30)16-6-4-3-5-7-16;1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16;1-11-8-13-15(18-10-11)21(12-6-5-7-12)16(19-13)20-14(22)9-17(2,3)4/h3-13,30H,14H2,1-2H3,(H,26,27,29);2-12,30H,13H2,1H3,(H,25,27,29);8,10,12H,5-7,9H2,1-4H3,(H,19,20,22)/t23-;22-;/m00./s1.
What are the key properties of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 1129.71 g/mol, XLogP of 12.39, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide;N-(3-cyclobutyl-6-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3S)-N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 158151735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).