tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C22H27F3N4O3S — CID 150871648

IUPACtert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc12
InChIInChI=1S/C22H27F3N4O3S/c1-20(2,3)32-19(31)29-11-21(12-29)5-7-28(8-6-21)15-9-14(22(23,24)25)17-16(27-15)13(10-33-17)18(30)26-4/h9-10H,5-8,11-12H2,1-4H3,(H,26,30)
InChIKeyKUDUSOBDEMXLIC-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 150871648) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID150871648
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Nametert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc12
InChIInChI=1S/C22H27F3N4O3S/c1-20(2,3)32-19(31)29-11-21(12-29)5-7-28(8-6-21)15-9-14(22(23,24)25)17-16(27-15)13(10-33-17)18(30)26-4/h9-10H,5-8,11-12H2,1-4H3,(H,26,30)
InChIKeyKUDUSOBDEMXLIC-UHFFFAOYSA-N
XLogP4.51
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 146453240
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 146453423
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] 6-methyl-1,6-diazaspiro[3.3]heptane-1-carboxylate
CID 146452806
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
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
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
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
5-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 150871648) is tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc12.
What is the InChIKey of tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KUDUSOBDEMXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-20(2,3)32-19(31)29-11-21(12-29)5-7-28(8-6-21)15-9-14(22(23,24)25)17-16(27-15)13(10-33-17)18(30)26-4/h9-10H,5-8,11-12H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 150871648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).