6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid

C19H12ClFN4O3 — CID 140533496

IUPAC6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)O)n3)c(Cl)c12
InChIInChI=1S/C19H12ClFN4O3/c1-28-15-3-2-9(21)4-10(15)11-5-23-18-16(11)17(20)12(6-24-18)13-7-22-8-14(25-13)19(26)27/h2-8H,1H3,(H,23,24)(H,26,27)
InChIKeyITQVJNQFFXJBEL-UHFFFAOYSA-N
MW398.78 g/mol
LogP4.19
Rot. Bonds4

About 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid

6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (PubChem CID 140533496) has the molecular formula C19H12ClFN4O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
PubChem CID140533496
Molecular FormulaC19H12ClFN4O3
Molecular Weight398.78 g/mol
Exact Mass398.06
IUPAC Name6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)O)n3)c(Cl)c12
InChIInChI=1S/C19H12ClFN4O3/c1-28-15-3-2-9(21)4-10(15)11-5-23-18-16(11)17(20)12(6-24-18)13-7-22-8-14(25-13)19(26)27/h2-8H,1H3,(H,23,24)(H,26,27)
InChIKeyITQVJNQFFXJBEL-UHFFFAOYSA-N
XLogP4.19
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}acetic acid
CID 90412012
N-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl}-D-valine
CID 90412628
US9796708, Example 623
CID 90419536
US9796708, Example 1339
CID 90419912
(4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}piperidin-1-yl)acetic acid
CID 90419953
US9796708, Example 1297
CID 90420342
(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid
CID 90411408
US9796708, Example 770
CID 90413276
US9796708, Example 1109
CID 90414223
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 90419889
US9796708, Example 992
CID 90419890
US9796708, Example 1082
CID 90419918

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (CID 140533496) is 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)O)n3)c(Cl)c12.
What is the InChIKey of 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The InChIKey is ITQVJNQFFXJBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3/c1-28-15-3-2-9(21)4-10(15)11-5-23-18-16(11)17(20)12(6-24-18)13-7-22-8-14(25-13)19(26)27/h2-8H,1H3,(H,23,24)(H,26,27).
What are the key properties of 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid has a molecular weight of 398.78 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 140533496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).