2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid

C28H24N6O4 — CID 135559077

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2n1
InChIInChI=1S/C28H24N6O4/c29-25-7-6-22-24(34-25)13-23(33-22)21-11-17(12-26(35)36)10-20(27(21)37)18-4-1-3-16(9-18)14-31-28(38)32-19-5-2-8-30-15-19/h1-11,13,15,33,37H,12,14H2,(H2,29,34)(H,35,36)(H2,31,32,38)
InChIKeyYCTVFDXRCVUNIW-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.53
Rot. Bonds7

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid (PubChem CID 135559077) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
PubChem CID135559077
Molecular FormulaC28H24N6O4
Molecular Weight508.54 g/mol
Exact Mass508.19
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2n1
InChIInChI=1S/C28H24N6O4/c29-25-7-6-22-24(34-25)13-23(33-22)21-11-17(12-26(35)36)10-20(27(21)37)18-4-1-3-16(9-18)14-31-28(38)32-19-5-2-8-30-15-19/h1-11,13,15,33,37H,12,14H2,(H2,29,34)(H,35,36)(H2,31,32,38)
InChIKeyYCTVFDXRCVUNIW-UHFFFAOYSA-N
XLogP4.53
TPSA166.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid (CID 135559077) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid is Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2n1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The InChIKey is YCTVFDXRCVUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c29-25-7-6-22-24(34-25)13-23(33-22)21-11-17(12-26(35)36)10-20(27(21)37)18-4-1-3-16(9-18)14-31-28(38)32-19-5-2-8-30-15-19/h1-11,13,15,33,37H,12,14H2,(H2,29,34)(H,35,36)(H2,31,32,38).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid has a molecular weight of 508.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(pyridin-3-ylcarbamoylamino)methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 135559077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).