3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid

C16H14F2N6O2 — CID 90023845

IUPAC3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCn1cc(Nc2nccc(NCc3c(F)cc(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C16H14F2N6O2/c1-24-8-10(6-21-24)22-16-19-3-2-14(23-16)20-7-11-12(17)4-9(15(25)26)5-13(11)18/h2-6,8H,7H2,1H3,(H,25,26)(H2,19,20,22,23)
InChIKeyJWXHPRKBWLKWEQ-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.54
Rot. Bonds6

About 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid

3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid (PubChem CID 90023845) has the molecular formula C16H14F2N6O2 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid
PubChem CID90023845
Molecular FormulaC16H14F2N6O2
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCn1cc(Nc2nccc(NCc3c(F)cc(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C16H14F2N6O2/c1-24-8-10(6-21-24)22-16-19-3-2-14(23-16)20-7-11-12(17)4-9(15(25)26)5-13(11)18/h2-6,8H,7H2,1H3,(H,25,26)(H2,19,20,22,23)
InChIKeyJWXHPRKBWLKWEQ-UHFFFAOYSA-N
XLogP2.54
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid (CID 90023845) is 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid is Cn1cc(Nc2nccc(NCc3c(F)cc(C(=O)O)cc3F)n2)cn1.
What is the InChIKey of 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is JWXHPRKBWLKWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2/c1-24-8-10(6-21-24)22-16-19-3-2-14(23-16)20-7-11-12(17)4-9(15(25)26)5-13(11)18/h2-6,8H,7H2,1H3,(H,25,26)(H2,19,20,22,23).
What are the key properties of 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid?
3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 360.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 90023845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).