(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C26H28FN3O4 — CID 168947184

IUPAC(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(F)cc12
InChIInChI=1S/C26H28FN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-20(27)15-29-26(21)30(2)22(25)8-3-4-9-34-16-19-7-5-6-18(12-19)14-28/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyUQHFKGKMCBQRRF-KRWDZBQOSA-N
MW465.53 g/mol
LogP4.81
Rot. Bonds12

About (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947184) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947184
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(F)cc12
InChIInChI=1S/C26H28FN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-20(27)15-29-26(21)30(2)22(25)8-3-4-9-34-16-19-7-5-6-18(12-19)14-28/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyUQHFKGKMCBQRRF-KRWDZBQOSA-N
XLogP4.81
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947184) is (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(F)cc12.
What is the InChIKey of (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is UQHFKGKMCBQRRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-20(27)15-29-26(21)30(2)22(25)8-3-4-9-34-16-19-7-5-6-18(12-19)14-28/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 465.53 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).