4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid

C19H16FN3O3 — CID 90419889

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)O)NC3)cc12
InChIInChI=1S/C19H16FN3O3/c1-26-17-3-2-11(20)7-13(17)12-4-5-21-18-14(12)8-15(23-18)10-6-16(19(24)25)22-9-10/h2-8,16,22H,9H2,1H3,(H,21,23)(H,24,25)
InChIKeyUZRJQYYPGBCAQO-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.82
Rot. Bonds4

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid (PubChem CID 90419889) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
PubChem CID90419889
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)O)NC3)cc12
InChIInChI=1S/C19H16FN3O3/c1-26-17-3-2-11(20)7-13(17)12-4-5-21-18-14(12)8-15(23-18)10-6-16(19(24)25)22-9-10/h2-8,16,22H,9H2,1H3,(H,21,23)(H,24,25)
InChIKeyUZRJQYYPGBCAQO-UHFFFAOYSA-N
XLogP2.82
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid (CID 90419889) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)O)NC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The InChIKey is UZRJQYYPGBCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-26-17-3-2-11(20)7-13(17)12-4-5-21-18-14(12)8-15(23-18)10-6-16(19(24)25)22-9-10/h2-8,16,22H,9H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid has a molecular weight of 353.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 90419889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).