2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C22H21ClFN5O2 — CID 122198039

IUPAC2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C22H21ClFN5O2/c1-3-17-15(9-20(30)31)19(4-2)29(28-17)11-13-6-5-12(7-16(13)24)21-26-18-8-14(23)10-25-22(18)27-21/h5-8,10H,3-4,9,11H2,1-2H3,(H,30,31)(H,25,26,27)
InChIKeyHDFZIIZSOLWGKM-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.41
Rot. Bonds7

About 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122198039) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122198039
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C22H21ClFN5O2/c1-3-17-15(9-20(30)31)19(4-2)29(28-17)11-13-6-5-12(7-16(13)24)21-26-18-8-14(23)10-25-22(18)27-21/h5-8,10H,3-4,9,11H2,1-2H3,(H,30,31)(H,25,26,27)
InChIKeyHDFZIIZSOLWGKM-UHFFFAOYSA-N
XLogP4.41
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122198039) is 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is HDFZIIZSOLWGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-3-17-15(9-20(30)31)19(4-2)29(28-17)11-13-6-5-12(7-16(13)24)21-26-18-8-14(23)10-25-22(18)27-21/h5-8,10H,3-4,9,11H2,1-2H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 441.89 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).