2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C19H10F3N5S — CID 57471655

IUPAC2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Sc2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H10F3N5S/c20-19(21,22)12-6-14-15(10-25-17(14)24-9-12)16-11(7-23)8-26-18(27-16)28-13-4-2-1-3-5-13/h1-6,8-10H,(H,24,25)
InChIKeyLVLGPORMCPFIMX-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.06
Rot. Bonds3

About 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 57471655) has the molecular formula C19H10F3N5S and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID57471655
Molecular FormulaC19H10F3N5S
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Sc2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H10F3N5S/c20-19(21,22)12-6-14-15(10-25-17(14)24-9-12)16-11(7-23)8-26-18(27-16)28-13-4-2-1-3-5-13/h1-6,8-10H,(H,24,25)
InChIKeyLVLGPORMCPFIMX-UHFFFAOYSA-N
XLogP5.06
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 57471655) is 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(Sc2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is LVLGPORMCPFIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5S/c20-19(21,22)12-6-14-15(10-25-17(14)24-9-12)16-11(7-23)8-26-18(27-16)28-13-4-2-1-3-5-13/h1-6,8-10H,(H,24,25).
What are the key properties of 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 397.39 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 57471655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).