5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide

C20H25F5N4O5S — CID 171655476

IUPAC5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(OC[C@H](CC(F)(F)F)OCC(F)F)nc21
InChIInChI=1S/C20H25F5N4O5S/c1-19(5-7-35(31,32)8-6-19)28-18(30)17-26-13-3-4-15(27-16(13)29(17)2)34-10-12(9-20(23,24)25)33-11-14(21)22/h3-4,12,14H,5-11H2,1-2H3,(H,28,30)/t12-/m0/s1
InChIKeyZKWKUFKZJINDSY-LBPRGKRZSA-N
MW528.50 g/mol
LogP2.65
Rot. Bonds9

About 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide

5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (PubChem CID 171655476) has the molecular formula C20H25F5N4O5S and a molecular weight of 528.50 g/mol. Its IUPAC name is 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
PubChem CID171655476
Molecular FormulaC20H25F5N4O5S
Molecular Weight528.50 g/mol
Exact Mass528.15
IUPAC Name5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(OC[C@H](CC(F)(F)F)OCC(F)F)nc21
InChIInChI=1S/C20H25F5N4O5S/c1-19(5-7-35(31,32)8-6-19)28-18(30)17-26-13-3-4-15(27-16(13)29(17)2)34-10-12(9-20(23,24)25)33-11-14(21)22/h3-4,12,14H,5-11H2,1-2H3,(H,28,30)/t12-/m0/s1
InChIKeyZKWKUFKZJINDSY-LBPRGKRZSA-N
XLogP2.65
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (CID 171655476) is 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(OC[C@H](CC(F)(F)F)OCC(F)F)nc21.
What is the InChIKey of 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
The InChIKey is ZKWKUFKZJINDSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25F5N4O5S/c1-19(5-7-35(31,32)8-6-19)28-18(30)17-26-13-3-4-15(27-16(13)29(17)2)34-10-12(9-20(23,24)25)33-11-14(21)22/h3-4,12,14H,5-11H2,1-2H3,(H,28,30)/t12-/m0/s1.
What are the key properties of 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide?
5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(2,2-difluoroethoxy)-4,4,4-trifluorobutoxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is sourced from PubChem (CID 171655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).