(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone

C20H17ClF2N2O2 — CID 175690304

IUPAC(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone
SMILESO=C(C1=C2NCCCN2C(O)(c2ccc(F)c(F)c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N2O2/c21-14-5-2-12(3-6-14)18(26)15-11-20(27,25-9-1-8-24-19(15)25)13-4-7-16(22)17(23)10-13/h2-7,10,24,27H,1,8-9,11H2
InChIKeyJFDYNZICNBBWIR-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.56
Rot. Bonds3

About (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone

(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone (PubChem CID 175690304) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone
PubChem CID175690304
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone
SMILESO=C(C1=C2NCCCN2C(O)(c2ccc(F)c(F)c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N2O2/c21-14-5-2-12(3-6-14)18(26)15-11-20(27,25-9-1-8-24-19(15)25)13-4-7-16(22)17(23)10-13/h2-7,10,24,27H,1,8-9,11H2
InChIKeyJFDYNZICNBBWIR-UHFFFAOYSA-N
XLogP3.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone (CID 175690304) is (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone is O=C(C1=C2NCCCN2C(O)(c2ccc(F)c(F)c2)C1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone?
The InChIKey is JFDYNZICNBBWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c21-14-5-2-12(3-6-14)18(26)15-11-20(27,25-9-1-8-24-19(15)25)13-4-7-16(22)17(23)10-13/h2-7,10,24,27H,1,8-9,11H2.
What are the key properties of (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone?
(4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone has a molecular weight of 390.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[6-(3,4-difluorophenyl)-6-hydroxy-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-8-yl]methanone is sourced from PubChem (CID 175690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).