(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

C26H24FN5O3 — CID 70235682

IUPAC(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(N)ccc31)cn2C
InChIInChI=1S/C26H24FN5O3/c1-15-4-3-5-19-24(15)17(13-30(19)2)14-31-20-10-11-22(28)29-25(20)32(26(31)35)21(12-23(33)34)16-6-8-18(27)9-7-16/h3-11,13,21H,12,14H2,1-2H3,(H2,28,29)(H,33,34)/t21-/m1/s1
InChIKeySTMAMAXNORCYGL-OAQYLSRUSA-N
MW473.51 g/mol
LogP3.83
Rot. Bonds6

About (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 70235682) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID70235682
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(N)ccc31)cn2C
InChIInChI=1S/C26H24FN5O3/c1-15-4-3-5-19-24(15)17(13-30(19)2)14-31-20-10-11-22(28)29-25(20)32(26(31)35)21(12-23(33)34)16-6-8-18(27)9-7-16/h3-11,13,21H,12,14H2,1-2H3,(H2,28,29)(H,33,34)/t21-/m1/s1
InChIKeySTMAMAXNORCYGL-OAQYLSRUSA-N
XLogP3.83
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 70235682) is (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(N)ccc31)cn2C.
What is the InChIKey of (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is STMAMAXNORCYGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-15-4-3-5-19-24(15)17(13-30(19)2)14-31-20-10-11-22(28)29-25(20)32(26(31)35)21(12-23(33)34)16-6-8-18(27)9-7-16/h3-11,13,21H,12,14H2,1-2H3,(H2,28,29)(H,33,34)/t21-/m1/s1.
What are the key properties of (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 473.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-amino-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 70235682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).