4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C35H29N5O3 — CID 175664950

IUPAC4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILES[H]/N=C/c1ccc(-c2ccc(COCCc3ccc(-c4nc5ccccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1
InChIInChI=1S/C35H29N5O3/c36-21-26-8-17-31(37-22-26)27-9-6-25(7-10-27)23-43-20-18-24-4-11-28(12-5-24)33-34(40-19-2-1-3-32(40)39-33)38-30-15-13-29(14-16-30)35(41)42/h1-17,19,21-22,36,38H,18,20,23H2,(H,41,42)/b36-21+
InChIKeyAFRSAOZBABHTMD-QLQYKETESA-N
MW567.65 g/mol
LogP7.26
Rot. Bonds11

About 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 175664950) has the molecular formula C35H29N5O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
PubChem CID175664950
Molecular FormulaC35H29N5O3
Molecular Weight567.65 g/mol
Exact Mass567.23
IUPAC Name4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILES[H]/N=C/c1ccc(-c2ccc(COCCc3ccc(-c4nc5ccccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1
InChIInChI=1S/C35H29N5O3/c36-21-26-8-17-31(37-22-26)27-9-6-25(7-10-27)23-43-20-18-24-4-11-28(12-5-24)33-34(40-19-2-1-3-32(40)39-33)38-30-15-13-29(14-16-30)35(41)42/h1-17,19,21-22,36,38H,18,20,23H2,(H,41,42)/b36-21+
InChIKeyAFRSAOZBABHTMD-QLQYKETESA-N
XLogP7.26
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 175664950) is 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is [H]/N=C/c1ccc(-c2ccc(COCCc3ccc(-c4nc5ccccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1.
What is the InChIKey of 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is AFRSAOZBABHTMD-QLQYKETESA-N. The full InChI is InChI=1S/C35H29N5O3/c36-21-26-8-17-31(37-22-26)27-9-6-25(7-10-27)23-43-20-18-24-4-11-28(12-5-24)33-34(40-19-2-1-3-32(40)39-33)38-30-15-13-29(14-16-30)35(41)42/h1-17,19,21-22,36,38H,18,20,23H2,(H,41,42)/b36-21+.
What are the key properties of 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 567.65 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-[[4-(5-methanimidoyl-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 175664950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).