2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H18ClF3N6O2S — CID 155803652

IUPAC2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N6O2S/c1-25-17(32)13-14(20(22,23)24)29-18(33-13)30-7-9-3-19(30,4-9)8-28-16(31)12-6-27-15-11(12)2-10(21)5-26-15/h2,5-6,9H,3-4,7-8H2,1H3,(H,25,32)(H,26,27)(H,28,31)
InChIKeyJMSXCJHWSPPQRP-UHFFFAOYSA-N
MW498.92 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 155803652) has the molecular formula C20H18ClF3N6O2S and a molecular weight of 498.92 g/mol. Its IUPAC name is 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID155803652
Molecular FormulaC20H18ClF3N6O2S
Molecular Weight498.92 g/mol
Exact Mass498.09
IUPAC Name2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N6O2S/c1-25-17(32)13-14(20(22,23)24)29-18(33-13)30-7-9-3-19(30,4-9)8-28-16(31)12-6-27-15-11(12)2-10(21)5-26-15/h2,5-6,9H,3-4,7-8H2,1H3,(H,25,32)(H,26,27)(H,28,31)
InChIKeyJMSXCJHWSPPQRP-UHFFFAOYSA-N
XLogP3.45
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide 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 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 155803652) is 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F.
What is the InChIKey of 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JMSXCJHWSPPQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O2S/c1-25-17(32)13-14(20(22,23)24)29-18(33-13)30-7-9-3-19(30,4-9)8-28-16(31)12-6-27-15-11(12)2-10(21)5-26-15/h2,5-6,9H,3-4,7-8H2,1H3,(H,25,32)(H,26,27)(H,28,31).
What are the key properties of 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 498.92 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)amino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155803652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).