1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one

C22H20F2N2O2 — CID 53301725

IUPAC1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1c(F)cccc1F
InChIInChI=1S/C22H20F2N2O2/c1-22(2,3)20(28)17-16(15-13(23)10-7-11-14(15)24)18(26-21(17)25)19(27)12-8-5-4-6-9-12/h4-11,26H,25H2,1-3H3
InChIKeyDCTHAVHCRLSMMJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.00
Rot. Bonds4

About 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one

1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 53301725) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID53301725
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1c(F)cccc1F
InChIInChI=1S/C22H20F2N2O2/c1-22(2,3)20(28)17-16(15-13(23)10-7-11-14(15)24)18(26-21(17)25)19(27)12-8-5-4-6-9-12/h4-11,26H,25H2,1-3H3
InChIKeyDCTHAVHCRLSMMJ-UHFFFAOYSA-N
XLogP5.00
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzoyl-2-[3-(methylsulfanyl)propyl]-5-phenyl-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137226418
6-Benzoyl-2-pent-4-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136053645
6-Benzoyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219305
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306
2-Amino-6-(4-fluorophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136862205
2-Amino-5,6-bis(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100789
6-Benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137189928
Ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate
CID 137226346
6-Benzoyl-2-pentyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226373
6-Benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226386

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 53301725) is 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1c(F)cccc1F.
What is the InChIKey of 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DCTHAVHCRLSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-22(2,3)20(28)17-16(15-13(23)10-7-11-14(15)24)18(26-21(17)25)19(27)12-8-5-4-6-9-12/h4-11,26H,25H2,1-3H3.
What are the key properties of 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 382.41 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53301725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).