1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate

C18H13F3N4O3S — CID 139139527

IUPAC1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-n3ccc4ccc[nH+]c43)n2)nc1
InChIInChI=1S/C17H12N4.CHF3O3S/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyHGSXSAADRNHWPK-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.95
Rot. Bonds2

About 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate

1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate (PubChem CID 139139527) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
PubChem CID139139527
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-n3ccc4ccc[nH+]c43)n2)nc1
InChIInChI=1S/C17H12N4.CHF3O3S/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyHGSXSAADRNHWPK-UHFFFAOYSA-N
XLogP2.95
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 11545419
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
trans-N1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine
CID 44415997
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate (CID 139139527) is 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-n3ccc4ccc[nH+]c43)n2)nc1.
What is the InChIKey of 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The InChIKey is HGSXSAADRNHWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4.CHF3O3S/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7).
What are the key properties of 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate has a molecular weight of 422.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139139527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).