(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C25H28ClFN2O4 — CID 168947697

IUPAC(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)c1c(CCCCOCc2ccc(F)cc2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C25H28ClFN2O4/c1-16(12-23(31)32)11-22(30)24-20-13-18(26)14-28-25(20)29(2)21(24)5-3-4-10-33-15-17-6-8-19(27)9-7-17/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyRBTPKKWYXYWJAF-MRXNPFEDSA-N
MW474.96 g/mol
LogP5.59
Rot. Bonds12

About (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947697) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947697
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)c1c(CCCCOCc2ccc(F)cc2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C25H28ClFN2O4/c1-16(12-23(31)32)11-22(30)24-20-13-18(26)14-28-25(20)29(2)21(24)5-3-4-10-33-15-17-6-8-19(27)9-7-17/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyRBTPKKWYXYWJAF-MRXNPFEDSA-N
XLogP5.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947697) is (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)c1c(CCCCOCc2ccc(F)cc2)n(C)c2ncc(Cl)cc12.
What is the InChIKey of (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is RBTPKKWYXYWJAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-16(12-23(31)32)11-22(30)24-20-13-18(26)14-28-25(20)29(2)21(24)5-3-4-10-33-15-17-6-8-19(27)9-7-17/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 474.96 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).