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

C20H17ClFN5O2 — CID 122198043

IUPAC2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C20H17ClFN5O2/c1-10-15(7-18(28)29)11(2)27(26-10)9-13-4-3-12(5-16(13)22)19-24-17-6-14(21)8-23-20(17)25-19/h3-6,8H,7,9H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyVVTMFYXLDUDZJP-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.91
Rot. Bonds5

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

2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198043) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-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-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198043
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C20H17ClFN5O2/c1-10-15(7-18(28)29)11(2)27(26-10)9-13-4-3-12(5-16(13)22)19-24-17-6-14(21)8-23-20(17)25-19/h3-6,8H,7,9H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyVVTMFYXLDUDZJP-UHFFFAOYSA-N
XLogP3.91
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[6-(3-Chloroindazol-1-yl)pyrazin-2-yl]pyrrol-3-yl]acetic acid
CID 70688379
2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550936
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551141
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551342
2-[1-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197971
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197981
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198004
2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198014
2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198015
2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198027
2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198029
2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198031

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-dimethylpyrazol-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-dimethylpyrazol-4-yl]acetic acid (CID 122198043) is 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-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-dimethylpyrazol-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-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2F)c(C)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-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is VVTMFYXLDUDZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-10-15(7-18(28)29)11(2)27(26-10)9-13-4-3-12(5-16(13)22)19-24-17-6-14(21)8-23-20(17)25-19/h3-6,8H,7,9H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 413.84 g/mol, XLogP of 3.91, 5 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-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).