(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one

C22H24F2N2O — CID 24901496

IUPAC(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H24F2N2O/c1-22(2,3)20(25)21(27)26-13-15(17-12-16(23)9-10-18(17)24)11-19(26)14-7-5-4-6-8-14/h4-12,19-20H,13,25H2,1-3H3/t19-,20+/m0/s1
InChIKeySGSKDJMEPQTYQW-VQTJNVASSA-N
MW370.44 g/mol
LogP4.31
Rot. Bonds3

About (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 24901496) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
PubChem CID24901496
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H24F2N2O/c1-22(2,3)20(25)21(27)26-13-15(17-12-16(23)9-10-18(17)24)11-19(26)14-7-5-4-6-8-14/h4-12,19-20H,13,25H2,1-3H3/t19-,20+/m0/s1
InChIKeySGSKDJMEPQTYQW-VQTJNVASSA-N
XLogP4.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one (CID 24901496) is (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SGSKDJMEPQTYQW-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-22(2,3)20(25)21(27)26-13-15(17-12-16(23)9-10-18(17)24)11-19(26)14-7-5-4-6-8-14/h4-12,19-20H,13,25H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 370.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 24901496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).