N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C22H19F4N5O2S — CID 71277572

IUPACN-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H19F4N5O2S/c1-31(34(2,32)33)21-14(4-3-9-27-21)11-28-19-16-10-18(13-5-7-15(23)8-6-13)30-20(16)29-12-17(19)22(24,25)26/h3-10,12H,11H2,1-2H3,(H2,28,29,30)
InChIKeyUCQJUBOMLHYQTJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.79
Rot. Bonds6

About N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277572) has the molecular formula C22H19F4N5O2S and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71277572
Molecular FormulaC22H19F4N5O2S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC NameN-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H19F4N5O2S/c1-31(34(2,32)33)21-14(4-3-9-27-21)11-28-19-16-10-18(13-5-7-15(23)8-6-13)30-20(16)29-12-17(19)22(24,25)26/h3-10,12H,11H2,1-2H3,(H2,28,29,30)
InChIKeyUCQJUBOMLHYQTJ-UHFFFAOYSA-N
XLogP4.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277572) is N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is UCQJUBOMLHYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2S/c1-31(34(2,32)33)21-14(4-3-9-27-21)11-28-19-16-10-18(13-5-7-15(23)8-6-13)30-20(16)29-12-17(19)22(24,25)26/h3-10,12H,11H2,1-2H3,(H2,28,29,30).
What are the key properties of N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 493.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).