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

C22H25F3N4O3S — CID 146453240

IUPACcyclopropylmethyl 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)OCC3CC3)C4)nc12
InChIInChI=1S/C22H25F3N4O3S/c1-26-19(30)14-10-33-18-15(22(23,24)25)8-16(27-17(14)18)28-6-4-21(5-7-28)11-29(12-21)20(31)32-9-13-2-3-13/h8,10,13H,2-7,9,11-12H2,1H3,(H,26,30)
InChIKeyPZPUCMHTCUUPSJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.12
Rot. Bonds4

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

cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146453240) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID146453240
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Namecyclopropylmethyl 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)OCC3CC3)C4)nc12
InChIInChI=1S/C22H25F3N4O3S/c1-26-19(30)14-10-33-18-15(22(23,24)25)8-16(27-17(14)18)28-6-4-21(5-7-28)11-29(12-21)20(31)32-9-13-2-3-13/h8,10,13H,2-7,9,11-12H2,1H3,(H,26,30)
InChIKeyPZPUCMHTCUUPSJ-UHFFFAOYSA-N
XLogP4.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 150871648
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
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
1-cyclopropylpropan-2-yl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151260385
N-methyl-5-(2-oxo-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452892
cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 172679972
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
2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 146452970
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 146453240) is cyclopropylmethyl 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 cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for cyclopropylmethyl 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)OCC3CC3)C4)nc12.
What is the InChIKey of cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is PZPUCMHTCUUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-26-19(30)14-10-33-18-15(22(23,24)25)8-16(27-17(14)18)28-6-4-21(5-7-28)11-29(12-21)20(31)32-9-13-2-3-13/h8,10,13H,2-7,9,11-12H2,1H3,(H,26,30).
What are the key properties of cyclopropylmethyl 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
cyclopropylmethyl 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 482.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 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 146453240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).