3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide

C16H21F2N5O2S — CID 118868718

IUPAC3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C(F)F)C2)C1
InChIInChI=1S/C16H21F2N5O2S/c1-23(16-13-2-3-19-15(13)20-8-21-16)11-6-10(7-11)22-26(24,25)12-4-9(5-12)14(17)18/h2-3,8-12,14,22H,4-7H2,1H3,(H,19,20,21)
InChIKeyYYIOICSCROGBBG-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.89
Rot. Bonds6

About 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide

3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide (PubChem CID 118868718) has the molecular formula C16H21F2N5O2S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
PubChem CID118868718
Molecular FormulaC16H21F2N5O2S
Molecular Weight385.44 g/mol
Exact Mass385.14
IUPAC Name3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C(F)F)C2)C1
InChIInChI=1S/C16H21F2N5O2S/c1-23(16-13-2-3-19-15(13)20-8-21-16)11-6-10(7-11)22-26(24,25)12-4-9(5-12)14(17)18/h2-3,8-12,14,22H,4-7H2,1H3,(H,19,20,21)
InChIKeyYYIOICSCROGBBG-UHFFFAOYSA-N
XLogP1.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide 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 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide (CID 118868718) is 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C(F)F)C2)C1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The InChIKey is YYIOICSCROGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2S/c1-23(16-13-2-3-19-15(13)20-8-21-16)11-6-10(7-11)22-26(24,25)12-4-9(5-12)14(17)18/h2-3,8-12,14,22H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide has a molecular weight of 385.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 118868718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).