2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H22FN3O3 — CID 71222510

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIInChI=1S/C22H22FN3O3/c1-2-25(22(29)14-5-6-14)12-16-10-17(23)7-8-19(16)26-13-15(11-20(27)28)18-4-3-9-24-21(18)26/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,27,28)
InChIKeyIRESRZGWHFIUCK-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.55
Rot. Bonds7

About 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71222510) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71222510
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIInChI=1S/C22H22FN3O3/c1-2-25(22(29)14-5-6-14)12-16-10-17(23)7-8-19(16)26-13-15(11-20(27)28)18-4-3-9-24-21(18)26/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,27,28)
InChIKeyIRESRZGWHFIUCK-UHFFFAOYSA-N
XLogP3.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71222510) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is IRESRZGWHFIUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-25(22(29)14-5-6-14)12-16-10-17(23)7-8-19(16)26-13-15(11-20(27)28)18-4-3-9-24-21(18)26/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 395.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71222510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).