5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide

C21H22ClF2N5O4S — CID 171655512

IUPAC5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nc21
InChIInChI=1S/C21H22ClF2N5O4S/c1-21(5-7-34(31)8-6-21)28-19(30)18-26-13-3-4-16(27-17(13)29(18)2)33-20-14(32-11-15(23)24)9-12(22)10-25-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,28,30)
InChIKeyNHDMMSIYGXSFET-UHFFFAOYSA-N
MW513.95 g/mol
LogP3.48
Rot. Bonds7

About 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide

5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (PubChem CID 171655512) has the molecular formula C21H22ClF2N5O4S and a molecular weight of 513.95 g/mol. Its IUPAC name is 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
PubChem CID171655512
Molecular FormulaC21H22ClF2N5O4S
Molecular Weight513.95 g/mol
Exact Mass513.10
IUPAC Name5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nc21
InChIInChI=1S/C21H22ClF2N5O4S/c1-21(5-7-34(31)8-6-21)28-19(30)18-26-13-3-4-16(27-17(13)29(18)2)33-20-14(32-11-15(23)24)9-12(22)10-25-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,28,30)
InChIKeyNHDMMSIYGXSFET-UHFFFAOYSA-N
XLogP3.48
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-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 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The IUPAC name of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (CID 171655512) is 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The canonical SMILES for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nc21.
What is the InChIKey of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The InChIKey is NHDMMSIYGXSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O4S/c1-21(5-7-34(31)8-6-21)28-19(30)18-26-13-3-4-16(27-17(13)29(18)2)33-20-14(32-11-15(23)24)9-12(22)10-25-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,28,30).
What are the key properties of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide has a molecular weight of 513.95 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1-oxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is sourced from PubChem (CID 171655512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).