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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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).