4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid

C19H22FN3O2 — CID 118740316

IUPAC4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1
InChIInChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25)
InChIKeySNMXSGVAWFYJSV-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.25
Rot. Bonds5

About 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid

4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 118740316) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
PubChem CID118740316
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1
InChIInChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25)
InChIKeySNMXSGVAWFYJSV-UHFFFAOYSA-N
XLogP3.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic 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-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid (CID 118740316) is 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid is CC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1.
What is the InChIKey of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is SNMXSGVAWFYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).