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

C25H22FN5O3 — CID 156840722

IUPAC2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(Nc3cnn(C4CCCCO4)c3)cccn12
InChIInChI=1S/C25H22FN5O3/c1-16-11-21(26)20(25(32)33)12-17(16)7-8-19-14-27-24-22(5-4-9-30(19)24)29-18-13-28-31(15-18)23-6-2-3-10-34-23/h4-5,9,11-15,23,29H,2-3,6,10H2,1H3,(H,32,33)
InChIKeySDJKASIIRNLKIG-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.52
Rot. Bonds4

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

2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid (PubChem CID 156840722) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
PubChem CID156840722
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(Nc3cnn(C4CCCCO4)c3)cccn12
InChIInChI=1S/C25H22FN5O3/c1-16-11-21(26)20(25(32)33)12-17(16)7-8-19-14-27-24-22(5-4-9-30(19)24)29-18-13-28-31(15-18)23-6-2-3-10-34-23/h4-5,9,11-15,23,29H,2-3,6,10H2,1H3,(H,32,33)
InChIKeySDJKASIIRNLKIG-UHFFFAOYSA-N
XLogP4.52
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 147408726
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840699
N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 170210996
2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840694
1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea
CID 142741460
2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840750
2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840727
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 152947061
N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide
CID 170210948
N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 167247300
2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840726

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid (CID 156840722) is 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-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-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid is Cc1cc(F)c(C(=O)O)cc1C#Cc1cnc2c(Nc3cnn(C4CCCCO4)c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
The InChIKey is SDJKASIIRNLKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-16-11-21(26)20(25(32)33)12-17(16)7-8-19-14-27-24-22(5-4-9-30(19)24)29-18-13-28-31(15-18)23-6-2-3-10-34-23/h4-5,9,11-15,23,29H,2-3,6,10H2,1H3,(H,32,33).
What are the key properties of 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid?
2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid has a molecular weight of 459.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[2-[8-[[1-(oxan-2-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzoic acid is sourced from PubChem (CID 156840722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).