2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid

C22H18FN5O2 — CID 170210863

IUPAC2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(N(C)c3cnn(C)c3)cccn12
InChIInChI=1S/C22H18FN5O2/c1-14-9-19(23)18(22(29)30)10-15(14)6-7-16-11-24-21-20(5-4-8-28(16)21)27(3)17-12-25-26(2)13-17/h4-5,8-13H,1-3H3,(H,29,30)
InChIKeyCBCMQFIEKOQOGN-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.38
Rot. Bonds3

About 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid

2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid (PubChem CID 170210863) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
PubChem CID170210863
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(N(C)c3cnn(C)c3)cccn12
InChIInChI=1S/C22H18FN5O2/c1-14-9-19(23)18(22(29)30)10-15(14)6-7-16-11-24-21-20(5-4-8-28(16)21)27(3)17-12-25-26(2)13-17/h4-5,8-13H,1-3H3,(H,29,30)
InChIKeyCBCMQFIEKOQOGN-UHFFFAOYSA-N
XLogP3.38
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid (CID 170210863) is 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid is Cc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(N(C)c3cnn(C)c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The InChIKey is CBCMQFIEKOQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-14-9-19(23)18(22(29)30)10-15(14)6-7-16-11-24-21-20(5-4-8-28(16)21)27(3)17-12-25-26(2)13-17/h4-5,8-13H,1-3H3,(H,29,30).
What are the key properties of 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid has a molecular weight of 403.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[2-[8-[methyl-(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid is sourced from PubChem (CID 170210863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).