8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide

C25H23F2N3O2 — CID 44610498

IUPAC8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)c1c(Cc2ccccc2)c2ncc(O)cn2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C25H23F2N3O2/c1-15(2)22-19(10-16-6-4-3-5-7-16)24-28-13-18(31)14-30(24)23(22)25(32)29-12-17-8-9-20(26)21(27)11-17/h3-9,11,13-15,31H,10,12H2,1-2H3,(H,29,32)
InChIKeyRNRRBSNXQBGPFL-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.96
Rot. Bonds6

About 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide

8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 44610498) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID44610498
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)c1c(Cc2ccccc2)c2ncc(O)cn2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C25H23F2N3O2/c1-15(2)22-19(10-16-6-4-3-5-7-16)24-28-13-18(31)14-30(24)23(22)25(32)29-12-17-8-9-20(26)21(27)11-17/h3-9,11,13-15,31H,10,12H2,1-2H3,(H,29,32)
InChIKeyRNRRBSNXQBGPFL-UHFFFAOYSA-N
XLogP4.96
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 44610498) is 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(C)c1c(Cc2ccccc2)c2ncc(O)cn2c1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RNRRBSNXQBGPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-15(2)22-19(10-16-6-4-3-5-7-16)24-28-13-18(31)14-30(24)23(22)25(32)29-12-17-8-9-20(26)21(27)11-17/h3-9,11,13-15,31H,10,12H2,1-2H3,(H,29,32).
What are the key properties of 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide?
8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 44610498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).