2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid

C23H20F2N4O3 — CID 135150700

IUPAC2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(F)cn3)CC2)cc(F)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C23H20F2N4O3/c24-14-4-5-19(26-11-14)23(6-7-23)22(32)28-15-8-17(21(30)31)20(18(25)9-15)13-10-27-29(12-13)16-2-1-3-16/h4-5,8-12,16H,1-3,6-7H2,(H,28,32)(H,30,31)
InChIKeyIUUOOSSNXCCWSG-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.32
Rot. Bonds6

About 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid

2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150700) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150700
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(F)cn3)CC2)cc(F)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C23H20F2N4O3/c24-14-4-5-19(26-11-14)23(6-7-23)22(32)28-15-8-17(21(30)31)20(18(25)9-15)13-10-27-29(12-13)16-2-1-3-16/h4-5,8-12,16H,1-3,6-7H2,(H,28,32)(H,30,31)
InChIKeyIUUOOSSNXCCWSG-UHFFFAOYSA-N
XLogP4.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid (CID 135150700) is 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(F)cn3)CC2)cc(F)c1-c1cnn(C2CCC2)c1.
What is the InChIKey of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is IUUOOSSNXCCWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-14-4-5-19(26-11-14)23(6-7-23)22(32)28-15-8-17(21(30)31)20(18(25)9-15)13-10-27-29(12-13)16-2-1-3-16/h4-5,8-12,16H,1-3,6-7H2,(H,28,32)(H,30,31).
What are the key properties of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid?
2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 438.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(5-fluoro-2-pyridinyl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).