[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate

C19H21F3N4O3S — CID 146453369

IUPAC[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
SMILES[2H]C1([2H])CC(OC(=O)NC2CC2)CC([2H])([2H])N1c1cc(C(F)(F)F)c2scc(C(=O)NC)c2n1
InChIInChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)8-14(25-15(12)16)26-6-4-11(5-7-26)29-18(28)24-10-2-3-10/h8-11H,2-7H2,1H3,(H,23,27)(H,24,28)/i6D2,7D2
InChIKeyGARCLZYRFRZMEW-KXGHAPEVSA-N
MW446.49 g/mol
LogP3.53
Rot. Bonds4

About [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate

[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate (PubChem CID 146453369) has the molecular formula C19H21F3N4O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
PubChem CID146453369
Molecular FormulaC19H21F3N4O3S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
SMILES[2H]C1([2H])CC(OC(=O)NC2CC2)CC([2H])([2H])N1c1cc(C(F)(F)F)c2scc(C(=O)NC)c2n1
InChIInChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)8-14(25-15(12)16)26-6-4-11(5-7-26)29-18(28)24-10-2-3-10/h8-11H,2-7H2,1H3,(H,23,27)(H,24,28)/i6D2,7D2
InChIKeyGARCLZYRFRZMEW-KXGHAPEVSA-N
XLogP3.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
[(3S,4S)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453397
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709
1-cyclopropylpropan-2-yl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151260385
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
CID 151274726
[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] 3-hydroxyazetidine-1-carboxylate
CID 146453431
1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 150867238
5-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
[3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452789

Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate?
The IUPAC name of [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate (CID 146453369) is [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate?
The canonical SMILES for [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate is [2H]C1([2H])CC(OC(=O)NC2CC2)CC([2H])([2H])N1c1cc(C(F)(F)F)c2scc(C(=O)NC)c2n1.
What is the InChIKey of [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate?
The InChIKey is GARCLZYRFRZMEW-KXGHAPEVSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)8-14(25-15(12)16)26-6-4-11(5-7-26)29-18(28)24-10-2-3-10/h8-11H,2-7H2,1H3,(H,23,27)(H,24,28)/i6D2,7D2.
What are the key properties of [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate?
[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate has a molecular weight of 446.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 146453369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).