2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C21H20FN5O3 — CID 66551142

IUPAC2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)nc2n1
InChIInChI=1S/C21H20FN5O3/c1-11-15(9-19(28)29)12(2)27(26-11)10-14-5-4-13(8-16(14)22)20-23-17-6-7-18(30-3)24-21(17)25-20/h4-8H,9-10H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyKKZNFNFBZBZUIP-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 66551142) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID66551142
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)nc2n1
InChIInChI=1S/C21H20FN5O3/c1-11-15(9-19(28)29)12(2)27(26-11)10-14-5-4-13(8-16(14)22)20-23-17-6-7-18(30-3)24-21(17)25-20/h4-8H,9-10H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyKKZNFNFBZBZUIP-UHFFFAOYSA-N
XLogP3.26
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 122198023
CID 122198023
CID 122198029
CID 122198029
CID 122198031
CID 122198031
CID 66550939
CID 66550939
CID 68386479
CID 68386479
CID 90419552
CID 90419552
CID 90419989
CID 90419989
CID 122197985
CID 122197985
CID 122197990
CID 122197990
CID 122197992
CID 122197992
CID 122197996
CID 122197996
CID 122197998
CID 122197998

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 66551142) is 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc2[nH]c(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)nc2n1.
What is the InChIKey of 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KKZNFNFBZBZUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-11-15(9-19(28)29)12(2)27(26-11)10-14-5-4-13(8-16(14)22)20-23-17-6-7-18(30-3)24-21(17)25-20/h4-8H,9-10H2,1-3H3,(H,28,29)(H,23,24,25).
What are the key properties of 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 409.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66551142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).