[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate

C16H12F3N3O3S — CID 68889554

IUPAC[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3S/c1-20-15(23)24-14-13(12-11(22-14)6-3-7-21-12)26-10-5-2-4-9(8-10)25-16(17,18)19/h2-8,22H,1H3,(H,20,23)
InChIKeyGXZZSLONXRLYGJ-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.33
Rot. Bonds4

About [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate

[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate (PubChem CID 68889554) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate
PubChem CID68889554
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3S/c1-20-15(23)24-14-13(12-11(22-14)6-3-7-21-12)26-10-5-2-4-9(8-10)25-16(17,18)19/h2-8,22H,1H3,(H,20,23)
InChIKeyGXZZSLONXRLYGJ-UHFFFAOYSA-N
XLogP4.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 67261712
[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
CID 68890010
3-(3-methoxyphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 152763783
(3-quinolin-8-ylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl) carbamate
CID 68888970
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
[3-(trifluoromethoxy)phenyl]sulfanylurea
CID 174584695
3-(3-nitrophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11404240
N-methyl-4-[3-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]phenoxy]pyridine-2-carboxamide
CID 11248488
1-(disulfanyl)-3-(trifluoromethoxy)benzene
CID 123482318
ethyl 2-[3-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 54292965
methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
CID 107105199
N-methyl-1-phenylsulfanyl-3-(trifluoromethoxy)pyrrolo[3,2-b]pyridine-2-carboxamide
CID 141118680

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate?
The IUPAC name of [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate (CID 68889554) is [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate.
What is the SMILES notation for [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate?
The canonical SMILES for [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate is CNC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate?
The InChIKey is GXZZSLONXRLYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-20-15(23)24-14-13(12-11(22-14)6-3-7-21-12)26-10-5-2-4-9(8-10)25-16(17,18)19/h2-8,22H,1H3,(H,20,23).
What are the key properties of [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate?
[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate has a molecular weight of 383.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate is sourced from PubChem (CID 68889554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).