8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide

C28H24F2N4O2S — CID 44610497

IUPAC8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)c1c(Cc2ccccc2)c2nc(Oc3nccs3)ccn2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N4O2S/c1-17(2)24-20(14-18-6-4-3-5-7-18)26-33-23(36-28-31-11-13-37-28)10-12-34(26)25(24)27(35)32-16-19-8-9-21(29)22(30)15-19/h3-13,15,17H,14,16H2,1-2H3,(H,32,35)
InChIKeyARIRLSNNXGSISL-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.51
Rot. Bonds8

About 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide

8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 44610497) has the molecular formula C28H24F2N4O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID44610497
Molecular FormulaC28H24F2N4O2S
Molecular Weight518.59 g/mol
Exact Mass518.16
IUPAC Name8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)c1c(Cc2ccccc2)c2nc(Oc3nccs3)ccn2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N4O2S/c1-17(2)24-20(14-18-6-4-3-5-7-18)26-33-23(36-28-31-11-13-37-28)10-12-34(26)25(24)27(35)32-16-19-8-9-21(29)22(30)15-19/h3-13,15,17H,14,16H2,1-2H3,(H,32,35)
InChIKeyARIRLSNNXGSISL-UHFFFAOYSA-N
XLogP6.51
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide 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 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 44610497) is 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(C)c1c(Cc2ccccc2)c2nc(Oc3nccs3)ccn2c1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is ARIRLSNNXGSISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2S/c1-17(2)24-20(14-18-6-4-3-5-7-18)26-33-23(36-28-31-11-13-37-28)10-12-34(26)25(24)27(35)32-16-19-8-9-21(29)22(30)15-19/h3-13,15,17H,14,16H2,1-2H3,(H,32,35).
What are the key properties of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?
8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 44610497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).