5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C26H19ClF3N5O2S — CID 155933343

IUPAC5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C26H19ClF3N5O2S/c27-20-11-22-19(16-35(25(22)34-15-20)38(36,37)21-4-2-1-3-5-21)10-17-7-9-24(32-12-17)33-14-18-6-8-23(31-13-18)26(28,29)30/h1-9,11-13,15-16H,10,14H2,(H,32,33)
InChIKeyDCTUXJYQMYLUNF-UHFFFAOYSA-N
MW557.99 g/mol
LogP5.94
Rot. Bonds7

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 155933343) has the molecular formula C26H19ClF3N5O2S and a molecular weight of 557.99 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID155933343
Molecular FormulaC26H19ClF3N5O2S
Molecular Weight557.99 g/mol
Exact Mass557.09
IUPAC Name5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C26H19ClF3N5O2S/c27-20-11-22-19(16-35(25(22)34-15-20)38(36,37)21-4-2-1-3-5-21)10-17-7-9-24(32-12-17)33-14-18-6-8-23(31-13-18)26(28,29)30/h1-9,11-13,15-16H,10,14H2,(H,32,33)
InChIKeyDCTUXJYQMYLUNF-UHFFFAOYSA-N
XLogP5.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.99
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 155933343) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.
What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is DCTUXJYQMYLUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O2S/c27-20-11-22-19(16-35(25(22)34-15-20)38(36,37)21-4-2-1-3-5-21)10-17-7-9-24(32-12-17)33-14-18-6-8-23(31-13-18)26(28,29)30/h1-9,11-13,15-16H,10,14H2,(H,32,33).
What are the key properties of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 557.99 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 155933343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).