4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

C19H17F2N5O2 — CID 150683360

IUPAC4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17F2N5O2/c1-11-8-22-18(25-16(11)12-2-4-13(5-3-12)17(27)28)24-14-9-23-26(10-14)15-6-19(20,21)7-15/h2-5,8-10,15H,6-7H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyJIIMSETVRJIVOQ-UHFFFAOYSA-N
MW385.37 g/mol
LogP4.06
Rot. Bonds5

About 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 150683360) has the molecular formula C19H17F2N5O2 and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID150683360
Molecular FormulaC19H17F2N5O2
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17F2N5O2/c1-11-8-22-18(25-16(11)12-2-4-13(5-3-12)17(27)28)24-14-9-23-26(10-14)15-6-19(20,21)7-15/h2-5,8-10,15H,6-7H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyJIIMSETVRJIVOQ-UHFFFAOYSA-N
XLogP4.06
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 150683360) is 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is JIIMSETVRJIVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c1-11-8-22-18(25-16(11)12-2-4-13(5-3-12)17(27)28)24-14-9-23-26(10-14)15-6-19(20,21)7-15/h2-5,8-10,15H,6-7H2,1H3,(H,27,28)(H,22,24,25).
What are the key properties of 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 385.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150683360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).