1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C21H23F3N4O3S — CID 146453423

IUPAC1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC4(CN(C(=O)OC(C)C5CC5)C4)C3)nc12
InChIInChI=1S/C21H23F3N4O3S/c1-11(12-3-4-12)31-19(30)28-9-20(10-28)7-27(8-20)15-5-14(21(22,23)24)17-16(26-15)13(6-32-17)18(29)25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,25,29)
InChIKeyFWGPEONANHWMHV-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.73
Rot. Bonds4

About 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 146453423) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID146453423
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC4(CN(C(=O)OC(C)C5CC5)C4)C3)nc12
InChIInChI=1S/C21H23F3N4O3S/c1-11(12-3-4-12)31-19(30)28-9-20(10-28)7-27(8-20)15-5-14(21(22,23)24)17-16(26-15)13(6-32-17)18(29)25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,25,29)
InChIKeyFWGPEONANHWMHV-UHFFFAOYSA-N
XLogP3.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146452822
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 7-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 150871648
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
5-[4-(1-hydroxy-2-morpholin-4-ylethyl)piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453027
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
1-cyclopropylpropan-2-yl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151260385
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057
[(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
[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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 146453423) is 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC4(CN(C(=O)OC(C)C5CC5)C4)C3)nc12.
What is the InChIKey of 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is FWGPEONANHWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-11(12-3-4-12)31-19(30)28-9-20(10-28)7-27(8-20)15-5-14(21(22,23)24)17-16(26-15)13(6-32-17)18(29)25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,25,29).
What are the key properties of 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146453423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).