1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate

C18H18F5N3O4S — CID 150625349

IUPAC1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(O[C@H]3CCN(C(=O)OC(CF)CF)C3)nc12
InChIInChI=1S/C18H18F5N3O4S/c1-24-16(27)11-8-31-15-12(18(21,22)23)4-13(25-14(11)15)29-9-2-3-26(7-9)17(28)30-10(5-19)6-20/h4,8-10H,2-3,5-7H2,1H3,(H,24,27)/t9-/m0/s1
InChIKeyIWTPWPLDNUOCGV-VIFPVBQESA-N
MW467.42 g/mol
LogP3.57
Rot. Bonds6

About 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate

1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate (PubChem CID 150625349) has the molecular formula C18H18F5N3O4S and a molecular weight of 467.42 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
PubChem CID150625349
Molecular FormulaC18H18F5N3O4S
Molecular Weight467.42 g/mol
Exact Mass467.09
IUPAC Name1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(O[C@H]3CCN(C(=O)OC(CF)CF)C3)nc12
InChIInChI=1S/C18H18F5N3O4S/c1-24-16(27)11-8-31-15-12(18(21,22)23)4-13(25-14(11)15)29-9-2-3-26(7-9)17(28)30-10(5-19)6-20/h4,8-10H,2-3,5-7H2,1H3,(H,24,27)/t9-/m0/s1
InChIKeyIWTPWPLDNUOCGV-VIFPVBQESA-N
XLogP3.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-propan-2-yloxyethyl 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146453054
3-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylic acid
CID 146452907
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
CID 156902048
cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057
2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 151899077
3-[[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxymethyl]azetidine-1-carboxylic acid
CID 146453408
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
5-[[1-(cyclopropylcarbamoyl)azetidin-3-yl]methoxy]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453004
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
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 153470723
2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
CID 156902038

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate (CID 150625349) is 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(O[C@H]3CCN(C(=O)OC(CF)CF)C3)nc12.
What is the InChIKey of 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is IWTPWPLDNUOCGV-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18F5N3O4S/c1-24-16(27)11-8-31-15-12(18(21,22)23)4-13(25-14(11)15)29-9-2-3-26(7-9)17(28)30-10(5-19)6-20/h4,8-10H,2-3,5-7H2,1H3,(H,24,27)/t9-/m0/s1.
What are the key properties of 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate?
1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 467.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 150625349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).