(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

C28H26FN5O4 — CID 58497435

IUPAC(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4nc(C(N)=O)ccc43)cn(C)c2c1
InChIInChI=1S/C28H26FN5O4/c1-15-10-16(2)25-18(13-32(3)23(25)11-15)14-33-21-9-8-20(26(30)37)31-27(21)34(28(33)38)22(12-24(35)36)17-4-6-19(29)7-5-17/h4-11,13,22H,12,14H2,1-3H3,(H2,30,37)(H,35,36)/t22-/m1/s1
InChIKeyGXUZWMZCERHSOD-JOCHJYFZSA-N
MW515.55 g/mol
LogP3.66
Rot. Bonds7

About (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 58497435) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID58497435
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4nc(C(N)=O)ccc43)cn(C)c2c1
InChIInChI=1S/C28H26FN5O4/c1-15-10-16(2)25-18(13-32(3)23(25)11-15)14-33-21-9-8-20(26(30)37)31-27(21)34(28(33)38)22(12-24(35)36)17-4-6-19(29)7-5-17/h4-11,13,22H,12,14H2,1-3H3,(H2,30,37)(H,35,36)/t22-/m1/s1
InChIKeyGXUZWMZCERHSOD-JOCHJYFZSA-N
XLogP3.66
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 58497435) is (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4nc(C(N)=O)ccc43)cn(C)c2c1.
What is the InChIKey of (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GXUZWMZCERHSOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-15-10-16(2)25-18(13-32(3)23(25)11-15)14-33-21-9-8-20(26(30)37)31-27(21)34(28(33)38)22(12-24(35)36)17-4-6-19(29)7-5-17/h4-11,13,22H,12,14H2,1-3H3,(H2,30,37)(H,35,36)/t22-/m1/s1.
What are the key properties of (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 515.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 58497435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).