4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid

C16H11F4N5O2 — CID 150861770

IUPAC4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F
InChIInChI=1S/C16H11F4N5O2/c17-11-3-8(1-2-10(11)15(26)27)14-12(18)5-21-16(24-14)23-9-4-22-25(6-9)7-13(19)20/h1-6,13H,7H2,(H,26,27)(H,21,23,24)
InChIKeyKSEIXWPYLFPJQO-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.33
Rot. Bonds6

About 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid

4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid (PubChem CID 150861770) has the molecular formula C16H11F4N5O2 and a molecular weight of 381.29 g/mol. Its IUPAC name is 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
PubChem CID150861770
Molecular FormulaC16H11F4N5O2
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F
InChIInChI=1S/C16H11F4N5O2/c17-11-3-8(1-2-10(11)15(26)27)14-12(18)5-21-16(24-14)23-9-4-22-25(6-9)7-13(19)20/h1-6,13H,7H2,(H,26,27)(H,21,23,24)
InChIKeyKSEIXWPYLFPJQO-UHFFFAOYSA-N
XLogP3.33
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid (CID 150861770) is 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F.
What is the InChIKey of 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is KSEIXWPYLFPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O2/c17-11-3-8(1-2-10(11)15(26)27)14-12(18)5-21-16(24-14)23-9-4-22-25(6-9)7-13(19)20/h1-6,13H,7H2,(H,26,27)(H,21,23,24).
What are the key properties of 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid?
4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 381.29 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 150861770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).