4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C17H13F2N3O3 — CID 175002144

IUPAC4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3O3/c18-13-2-1-11(7-14(13)19)15(23)12-8-20-16(21-9-12)10-3-5-22(6-4-10)17(24)25/h1-3,7-9H,4-6H2,(H,24,25)
InChIKeyIVKYHUVKNHNNQC-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.75
Rot. Bonds3

About 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175002144) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175002144
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3O3/c18-13-2-1-11(7-14(13)19)15(23)12-8-20-16(21-9-12)10-3-5-22(6-4-10)17(24)25/h1-3,7-9H,4-6H2,(H,24,25)
InChIKeyIVKYHUVKNHNNQC-UHFFFAOYSA-N
XLogP2.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
(3,4-difluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24632252
4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155270648
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300851
(2-fluoro-4-pyridinyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 61292889
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
4-(3-amino-6-chloropyridazin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175122167
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22397819
(3,4-difluorophenyl)-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methanone
CID 51105832
4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175045240

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175002144) is 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IVKYHUVKNHNNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-13-2-1-11(7-14(13)19)15(23)12-8-20-16(21-9-12)10-3-5-22(6-4-10)17(24)25/h1-3,7-9H,4-6H2,(H,24,25).
What are the key properties of 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175002144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).