2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C18H14F6N4O3S — CID 87290017

IUPAC2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(C(F)(F)F)cc2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C18H14F6N4O3S/c19-4-1-5-32(30,31)28-12-3-2-11(20)14(15(12)21)17(29)26-10-6-9-7-13(18(22,23)24)27-16(9)25-8-10/h2-3,6-8,28H,1,4-5H2,(H,25,27)(H,26,29)
InChIKeyJMGFUTKKOVHIKO-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.21
Rot. Bonds7

About 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 87290017) has the molecular formula C18H14F6N4O3S and a molecular weight of 480.39 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID87290017
Molecular FormulaC18H14F6N4O3S
Molecular Weight480.39 g/mol
Exact Mass480.07
IUPAC Name2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(C(F)(F)F)cc2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C18H14F6N4O3S/c19-4-1-5-32(30,31)28-12-3-2-11(20)14(15(12)21)17(29)26-10-6-9-7-13(18(22,23)24)27-16(9)25-8-10/h2-3,6-8,28H,1,4-5H2,(H,25,27)(H,26,29)
InChIKeyJMGFUTKKOVHIKO-UHFFFAOYSA-N
XLogP4.21
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 87290017) is 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is O=C(Nc1cnc2[nH]c(C(F)(F)F)cc2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is JMGFUTKKOVHIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O3S/c19-4-1-5-32(30,31)28-12-3-2-11(20)14(15(12)21)17(29)26-10-6-9-7-13(18(22,23)24)27-16(9)25-8-10/h2-3,6-8,28H,1,4-5H2,(H,25,27)(H,26,29).
What are the key properties of 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 480.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 87290017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).