7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide

C20H27F2N5O2S — CID 146452649

IUPAC7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1csc2c(CC(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C20H27F2N5O2S/c1-12(2)24-17(28)10-26-4-6-27(7-5-26)16-9-13(8-15(21)22)19-18(25-16)14(11-30-19)20(29)23-3/h9,11-12,15H,4-8,10H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyRJGXOXYLBGCCBN-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.11
Rot. Bonds7

About 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide

7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 146452649) has the molecular formula C20H27F2N5O2S and a molecular weight of 439.53 g/mol. Its IUPAC name is 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide
PubChem CID146452649
Molecular FormulaC20H27F2N5O2S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1csc2c(CC(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C20H27F2N5O2S/c1-12(2)24-17(28)10-26-4-6-27(7-5-26)16-9-13(8-15(21)22)19-18(25-16)14(11-30-19)20(29)23-3/h9,11-12,15H,4-8,10H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyRJGXOXYLBGCCBN-UHFFFAOYSA-N
XLogP2.11
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452874
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
N-methyl-5-[4-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453077
N-methyl-5-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452924
5-[4-[1-(2,2-difluoroethyl)azetidin-3-yl]oxypiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453060
5-[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452832
5-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452763
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709
[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452741
5-[4-[2-(3-fluoropyrrolidin-1-yl)-1-hydroxyethyl]piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453221
2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803722

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide (CID 146452649) is 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide is CNC(=O)c1csc2c(CC(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12.
What is the InChIKey of 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is RJGXOXYLBGCCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2S/c1-12(2)24-17(28)10-26-4-6-27(7-5-26)16-9-13(8-15(21)22)19-18(25-16)14(11-30-19)20(29)23-3/h9,11-12,15H,4-8,10H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide?
7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 146452649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).