N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide

C17H12F5N3OS — CID 166654586

IUPACN-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-n2c(C(F)F)cc3ccc(C(F)(F)F)nc32)ccc1NC=O
InChIInChI=1S/C17H12F5N3OS/c1-27-13-7-10(3-4-11(13)23-8-26)25-12(15(18)19)6-9-2-5-14(17(20,21)22)24-16(9)25/h2-8,15H,1H3,(H,23,26)
InChIKeyCMYVQQMYVOQBAV-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.27
Rot. Bonds5

About N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide

N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide (PubChem CID 166654586) has the molecular formula C17H12F5N3OS and a molecular weight of 401.36 g/mol. Its IUPAC name is N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide
PubChem CID166654586
Molecular FormulaC17H12F5N3OS
Molecular Weight401.36 g/mol
Exact Mass401.06
IUPAC NameN-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-n2c(C(F)F)cc3ccc(C(F)(F)F)nc32)ccc1NC=O
InChIInChI=1S/C17H12F5N3OS/c1-27-13-7-10(3-4-11(13)23-8-26)25-12(15(18)19)6-9-2-5-14(17(20,21)22)24-16(9)25/h2-8,15H,1H3,(H,23,26)
InChIKeyCMYVQQMYVOQBAV-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-methylsulfanylphenyl)formamide
CID 134474586
5-[2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one
CID 122654569
N-[5-[C-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-N-propan-2-ylcarbonimidoyl]-2-(methylamino)phenyl]formamide
CID 134481211
2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 171367185
2-methyl-3-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 155585893
N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]formamide
CID 156802974
3-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345504
2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carbaldehyde
CID 118848647
6-methylsulfanyl-2-(trifluoromethyl)quinoline
CID 100988429
N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide
CID 146580772
1-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde
CID 105485170
6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbaldehyde
CID 125451453

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide?
The IUPAC name of N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide (CID 166654586) is N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide.
What is the SMILES notation for N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide?
The canonical SMILES for N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide is CSc1cc(-n2c(C(F)F)cc3ccc(C(F)(F)F)nc32)ccc1NC=O.
What is the InChIKey of N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide?
The InChIKey is CMYVQQMYVOQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3OS/c1-27-13-7-10(3-4-11(13)23-8-26)25-12(15(18)19)6-9-2-5-14(17(20,21)22)24-16(9)25/h2-8,15H,1H3,(H,23,26).
What are the key properties of N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide?
N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide has a molecular weight of 401.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(difluoromethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylsulfanylphenyl]formamide is sourced from PubChem (CID 166654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).