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

C25H29F2N3O4S — CID 123492783

IUPACN-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2CCCN2C(=O)CC(N)C2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)
InChIKeyMRWOAUNXINHSAL-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.54
Rot. Bonds7

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

N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 123492783) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID123492783
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC NameN-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2CCCN2C(=O)CC(N)C2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)
InChIKeyMRWOAUNXINHSAL-UHFFFAOYSA-N
XLogP2.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide 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 N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (CID 123492783) is N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-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-2-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NCC2CCCN2C(=O)CC(N)C2CCc3cc(F)c(F)cc32)c1.
What is the InChIKey of N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is MRWOAUNXINHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32).
What are the key properties of N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 505.59 g/mol, XLogP of 2.54, 7 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-2-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 123492783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).