2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C21H25N5O3 — CID 71225724

IUPAC2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1c(-n2cc(CC(=O)O)c3ccc(C)nc32)cnn1C)C(=O)C1CC1
InChIInChI=1S/C21H25N5O3/c1-4-25(21(29)14-6-7-14)12-18-17(10-22-24(18)3)26-11-15(9-19(27)28)16-8-5-13(2)23-20(16)26/h5,8,10-11,14H,4,6-7,9,12H2,1-3H3,(H,27,28)
InChIKeyPVBJDKHJAMOHLY-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.45
Rot. Bonds7

About 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225724) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225724
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1c(-n2cc(CC(=O)O)c3ccc(C)nc32)cnn1C)C(=O)C1CC1
InChIInChI=1S/C21H25N5O3/c1-4-25(21(29)14-6-7-14)12-18-17(10-22-24(18)3)26-11-15(9-19(27)28)16-8-5-13(2)23-20(16)26/h5,8,10-11,14H,4,6-7,9,12H2,1-3H3,(H,27,28)
InChIKeyPVBJDKHJAMOHLY-UHFFFAOYSA-N
XLogP2.45
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225724) is 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1c(-n2cc(CC(=O)O)c3ccc(C)nc32)cnn1C)C(=O)C1CC1.
What is the InChIKey of 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is PVBJDKHJAMOHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-25(21(29)14-6-7-14)12-18-17(10-22-24(18)3)26-11-15(9-19(27)28)16-8-5-13(2)23-20(16)26/h5,8,10-11,14H,4,6-7,9,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[cyclopropanecarbonyl(ethyl)amino]methyl]-1-methylpyrazol-4-yl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).