2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C24H27FN2O3 — CID 53251410

IUPAC2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(O)c1ccc([C@@H](CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F
InChIInChI=1S/C24H27FN2O3/c1-24(2,30)19-8-7-15(11-20(19)25)18(9-14-5-3-4-6-14)21-12-16-10-17(23(28)29)13-26-22(16)27-21/h7-8,10-14,18,30H,3-6,9H2,1-2H3,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyRYCFNYJDPMWLFE-GOSISDBHSA-N
MW410.49 g/mol
LogP5.34
Rot. Bonds6

About 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 53251410) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID53251410
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(O)c1ccc([C@@H](CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F
InChIInChI=1S/C24H27FN2O3/c1-24(2,30)19-8-7-15(11-20(19)25)18(9-14-5-3-4-6-14)21-12-16-10-17(23(28)29)13-26-22(16)27-21/h7-8,10-14,18,30H,3-6,9H2,1-2H3,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyRYCFNYJDPMWLFE-GOSISDBHSA-N
XLogP5.34
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 53251410) is 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(O)c1ccc([C@@H](CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F.
What is the InChIKey of 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is RYCFNYJDPMWLFE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-24(2,30)19-8-7-15(11-20(19)25)18(9-14-5-3-4-6-14)21-12-16-10-17(23(28)29)13-26-22(16)27-21/h7-8,10-14,18,30H,3-6,9H2,1-2H3,(H,26,27)(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 53251410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).