(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid

C24H25FN2O3 — CID 90133065

IUPAC(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccnc3c2c(F)cn3CC(C)C)cc1
InChIInChI=1S/C24H25FN2O3/c1-4-5-18(12-22(28)29)17-6-8-20(9-7-17)30-15-19-10-11-26-24-23(19)21(25)14-27(24)13-16(2)3/h6-11,14,16,18H,12-13,15H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyXERASIVDBYNWNA-SFHVURJKSA-N
MW408.47 g/mol
LogP4.99
Rot. Bonds8

About (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133065) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID90133065
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccnc3c2c(F)cn3CC(C)C)cc1
InChIInChI=1S/C24H25FN2O3/c1-4-5-18(12-22(28)29)17-6-8-20(9-7-17)30-15-19-10-11-26-24-23(19)21(25)14-27(24)13-16(2)3/h6-11,14,16,18H,12-13,15H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyXERASIVDBYNWNA-SFHVURJKSA-N
XLogP4.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid (CID 90133065) is (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccnc3c2c(F)cn3CC(C)C)cc1.
What is the InChIKey of (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XERASIVDBYNWNA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-4-5-18(12-22(28)29)17-6-8-20(9-7-17)30-15-19-10-11-26-24-23(19)21(25)14-27(24)13-16(2)3/h6-11,14,16,18H,12-13,15H2,1-3H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 408.47 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).