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

C21H19FN4O2 — CID 122197968

IUPAC2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cccnc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H19FN4O2/c1-12-17(10-20(27)28)13(2)26(25-12)11-16-6-5-14(8-18(16)22)19-9-15-4-3-7-23-21(15)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyVGULIDAYPWRMIU-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.86
Rot. Bonds5

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

2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122197968) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122197968
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cccnc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H19FN4O2/c1-12-17(10-20(27)28)13(2)26(25-12)11-16-6-5-14(8-18(16)22)19-9-15-4-3-7-23-21(15)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyVGULIDAYPWRMIU-UHFFFAOYSA-N
XLogP3.86
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122197968) is 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4cccnc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is VGULIDAYPWRMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12-17(10-20(27)28)13(2)26(25-12)11-16-6-5-14(8-18(16)22)19-9-15-4-3-7-23-21(15)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).