4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid

C17H13F2N5O2 — CID 151615569

IUPAC4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F
InChIInChI=1S/C17H13F2N5O2/c18-13-5-9(1-4-12(13)16(25)26)15-14(19)7-20-17(23-15)22-10-6-21-24(8-10)11-2-3-11/h1,4-8,11H,2-3H2,(H,25,26)(H,20,22,23)
InChIKeyQNKOWCRTCPVKMM-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.39
Rot. Bonds5

About 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid (PubChem CID 151615569) has the molecular formula C17H13F2N5O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
PubChem CID151615569
Molecular FormulaC17H13F2N5O2
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F
InChIInChI=1S/C17H13F2N5O2/c18-13-5-9(1-4-12(13)16(25)26)15-14(19)7-20-17(23-15)22-10-6-21-24(8-10)11-2-3-11/h1,4-8,11H,2-3H2,(H,25,26)(H,20,22,23)
InChIKeyQNKOWCRTCPVKMM-UHFFFAOYSA-N
XLogP3.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid (CID 151615569) is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.
What is the InChIKey of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is QNKOWCRTCPVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O2/c18-13-5-9(1-4-12(13)16(25)26)15-14(19)7-20-17(23-15)22-10-6-21-24(8-10)11-2-3-11/h1,4-8,11H,2-3H2,(H,25,26)(H,20,22,23).
What are the key properties of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 357.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 151615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).