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

C18H17F2N3O3 — CID 175046809

IUPAC4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(O)(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3/c1-18(26,14-3-2-13(19)8-15(14)20)12-9-21-16(22-10-12)11-4-6-23(7-5-11)17(24)25/h2-4,8-10,26H,5-7H2,1H3,(H,24,25)
InChIKeyYPSFKTLPABJUMU-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.78
Rot. Bonds3

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

4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175046809) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175046809
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(O)(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3/c1-18(26,14-3-2-13(19)8-15(14)20)12-9-21-16(22-10-12)11-4-6-23(7-5-11)17(24)25/h2-4,8-10,26H,5-7H2,1H3,(H,24,25)
InChIKeyYPSFKTLPABJUMU-UHFFFAOYSA-N
XLogP2.78
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175046809) is 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(O)(c1cnc(C2=CCN(C(=O)O)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is YPSFKTLPABJUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-18(26,14-3-2-13(19)8-15(14)20)12-9-21-16(22-10-12)11-4-6-23(7-5-11)17(24)25/h2-4,8-10,26H,5-7H2,1H3,(H,24,25).
What are the key properties of 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2,4-difluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175046809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).