1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide

C16H25F3N4O2S — CID 138031473

IUPAC1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)S(=O)(=O)CC1CCC1(F)F
InChIInChI=1S/C16H25F3N4O2S/c1-21-6-5-20-15(21)10-23-8-13(17)7-14(23)9-22(2)26(24,25)11-12-3-4-16(12,18)19/h5-6,12-14H,3-4,7-11H2,1-2H3/t12?,13-,14-/m0/s1
InChIKeyGWQRJTJAJSMLBM-TTZKSVMKSA-N
MW394.46 g/mol
LogP1.64
Rot. Bonds7

About 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide

1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 138031473) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID138031473
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)S(=O)(=O)CC1CCC1(F)F
InChIInChI=1S/C16H25F3N4O2S/c1-21-6-5-20-15(21)10-23-8-13(17)7-14(23)9-22(2)26(24,25)11-12-3-4-16(12,18)19/h5-6,12-14H,3-4,7-11H2,1-2H3/t12?,13-,14-/m0/s1
InChIKeyGWQRJTJAJSMLBM-TTZKSVMKSA-N
XLogP1.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 84590517
CID 84590517
CID 138009476
CID 138009476
CID 159913618
CID 159913618
CID 167321027
CID 167321027
CID 171523934
CID 171523934
CID 171524202
CID 171524202
CID 173134391
CID 173134391
CID 174217823
CID 174217823
CID 175218350
CID 175218350
CID 56790706
CID 56790706
CID 71972863
CID 71972863
CID 75422592
CID 75422592

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide (CID 138031473) is 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)S(=O)(=O)CC1CCC1(F)F.
What is the InChIKey of 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is GWQRJTJAJSMLBM-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-21-6-5-20-15(21)10-23-8-13(17)7-14(23)9-22(2)26(24,25)11-12-3-4-16(12,18)19/h5-6,12-14H,3-4,7-11H2,1-2H3/t12?,13-,14-/m0/s1.
What are the key properties of 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide?
1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 394.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 138031473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).