2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid

C19H13ClFN5O3 — CID 137042869

IUPAC2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid
SMILESO=C(O)Cc1cnc(Nc2cc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C19H13ClFN5O3/c20-10-2-1-3-11(21)17(10)12-5-13(18-14(25-12)7-24-19(18)29)26-15-8-22-9(6-23-15)4-16(27)28/h1-3,5-8,24,29H,4H2,(H,23,26)(H,27,28)
InChIKeyDTRCCNIVVQWQDQ-UHFFFAOYSA-N
MW413.80 g/mol
LogP3.89
Rot. Bonds5

About 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid

2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid (PubChem CID 137042869) has the molecular formula C19H13ClFN5O3 and a molecular weight of 413.80 g/mol. Its IUPAC name is 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid
PubChem CID137042869
Molecular FormulaC19H13ClFN5O3
Molecular Weight413.80 g/mol
Exact Mass413.07
IUPAC Name2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid
SMILESO=C(O)Cc1cnc(Nc2cc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C19H13ClFN5O3/c20-10-2-1-3-11(21)17(10)12-5-13(18-14(25-12)7-24-19(18)29)26-15-8-22-9(6-23-15)4-16(27)28/h1-3,5-8,24,29H,4H2,(H,23,26)(H,27,28)
InChIKeyDTRCCNIVVQWQDQ-UHFFFAOYSA-N
XLogP3.89
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-N-methyl-N-piperidin-4-ylacetamide
CID 137019721
2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137019916
2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137023164
4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137028808
4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137030187
2-(2-chloro-6-fluorophenyl)-4-[(5-methoxy-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137031188
methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
CID 137031365
6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide
CID 137031491
2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137031728
1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one
CID 137031821
4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137032065
2-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetic acid
CID 137037285

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid (CID 137042869) is 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid is O=C(O)Cc1cnc(Nc2cc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cn1.
What is the InChIKey of 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid?
The InChIKey is DTRCCNIVVQWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O3/c20-10-2-1-3-11(21)17(10)12-5-13(18-14(25-12)7-24-19(18)29)26-15-8-22-9(6-23-15)4-16(27)28/h1-3,5-8,24,29H,4H2,(H,23,26)(H,27,28).
What are the key properties of 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid?
2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid has a molecular weight of 413.80 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 137042869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).