N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide

C24H27F2N3O4S — CID 123917484

IUPACN-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2CCN(C(=O)CC(N)C3CCc4cc(F)c(F)cc43)C2)c1
InChIInChI=1S/C24H27F2N3O4S/c1-34(32,33)17-4-2-3-15(9-17)24(31)28-16-7-8-29(13-16)23(30)12-22(27)18-6-5-14-10-20(25)21(26)11-19(14)18/h2-4,9-11,16,18,22H,5-8,12-13,27H2,1H3,(H,28,31)
InChIKeyLXHNDCXVJAPHNV-UHFFFAOYSA-N
MW491.56 g/mol
LogP2.15
Rot. Bonds6

About N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide

N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide (PubChem CID 123917484) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide
PubChem CID123917484
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC NameN-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2CCN(C(=O)CC(N)C3CCc4cc(F)c(F)cc43)C2)c1
InChIInChI=1S/C24H27F2N3O4S/c1-34(32,33)17-4-2-3-15(9-17)24(31)28-16-7-8-29(13-16)23(30)12-22(27)18-6-5-14-10-20(25)21(26)11-19(14)18/h2-4,9-11,16,18,22H,5-8,12-13,27H2,1H3,(H,28,31)
InChIKeyLXHNDCXVJAPHNV-UHFFFAOYSA-N
XLogP2.15
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide (CID 123917484) is N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC2CCN(C(=O)CC(N)C3CCc4cc(F)c(F)cc43)C2)c1.
What is the InChIKey of N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide?
The InChIKey is LXHNDCXVJAPHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-34(32,33)17-4-2-3-15(9-17)24(31)28-16-7-8-29(13-16)23(30)12-22(27)18-6-5-14-10-20(25)21(26)11-19(14)18/h2-4,9-11,16,18,22H,5-8,12-13,27H2,1H3,(H,28,31).
What are the key properties of N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide?
N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide has a molecular weight of 491.56 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 123917484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).