[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C22H26F3N5O3S — CID 151814826

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCN(C)[C@@H]5C[C@@H]54)CC3)nc12
InChIInChI=1S/C22H26F3N5O3S/c1-26-20(31)13-11-34-19-14(22(23,24)25)9-17(27-18(13)19)29-5-3-12(4-6-29)33-21(32)30-8-7-28(2)15-10-16(15)30/h9,11-12,15-16H,3-8,10H2,1-2H3,(H,26,31)/t15-,16+/m1/s1
InChIKeySBJIUMZKIDHUOA-CVEARBPZSA-N
MW497.54 g/mol
LogP3.17
Rot. Bonds3

About [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 151814826) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID151814826
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCN(C)[C@@H]5C[C@@H]54)CC3)nc12
InChIInChI=1S/C22H26F3N5O3S/c1-26-20(31)13-11-34-19-14(22(23,24)25)9-17(27-18(13)19)29-5-3-12(4-6-29)33-21(32)30-8-7-28(2)15-10-16(15)30/h9,11-12,15-16H,3-8,10H2,1-2H3,(H,26,31)/t15-,16+/m1/s1
InChIKeySBJIUMZKIDHUOA-CVEARBPZSA-N
XLogP3.17
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (3S)-3-methylmorpholine-4-carboxylate
CID 150678302
[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
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
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
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
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
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453369
5-[4-(1-hydroxy-2-morpholin-4-ylethyl)piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453027
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 151814826) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CCN(C)[C@@H]5C[C@@H]54)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is SBJIUMZKIDHUOA-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-26-20(31)13-11-34-19-14(22(23,24)25)9-17(27-18(13)19)29-5-3-12(4-6-29)33-21(32)30-8-7-28(2)15-10-16(15)30/h9,11-12,15-16H,3-8,10H2,1-2H3,(H,26,31)/t15-,16+/m1/s1.
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] (1S,6R)-5-methyl-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 151814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).