1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine

C20H20F3N5O5S — CID 154998008

IUPAC1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESNc1cc(N)c2c(C(F)(F)F)cn(-c3ccc(S(=O)(=O)N4CCOCC4)c4c3OCCO4)c2n1
InChIInChI=1S/C20H20F3N5O5S/c21-20(22,23)11-10-28(19-16(11)12(24)9-15(25)26-19)13-1-2-14(18-17(13)32-7-8-33-18)34(29,30)27-3-5-31-6-4-27/h1-2,9-10H,3-8H2,(H4,24,25,26)
InChIKeyTVEHKAMWGWEEAQ-UHFFFAOYSA-N
MW499.47 g/mol
LogP2.00
Rot. Bonds3

About 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine

1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 154998008) has the molecular formula C20H20F3N5O5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID154998008
Molecular FormulaC20H20F3N5O5S
Molecular Weight499.47 g/mol
Exact Mass499.11
IUPAC Name1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESNc1cc(N)c2c(C(F)(F)F)cn(-c3ccc(S(=O)(=O)N4CCOCC4)c4c3OCCO4)c2n1
InChIInChI=1S/C20H20F3N5O5S/c21-20(22,23)11-10-28(19-16(11)12(24)9-15(25)26-19)13-1-2-14(18-17(13)32-7-8-33-18)34(29,30)27-3-5-31-6-4-27/h1-2,9-10H,3-8H2,(H4,24,25,26)
InChIKeyTVEHKAMWGWEEAQ-UHFFFAOYSA-N
XLogP2.00
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine with MolForge

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Related Compounds

1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154997942
4-N-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154698161
4-morpholin-4-ylsulfonyl-2-(trifluoromethyl)aniline
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4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
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CID 118625299
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CID 59675783
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4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]morpholine
CID 48944322

Frequently Asked Questions

What is the IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine (CID 154998008) is 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine is Nc1cc(N)c2c(C(F)(F)F)cn(-c3ccc(S(=O)(=O)N4CCOCC4)c4c3OCCO4)c2n1.
What is the InChIKey of 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is TVEHKAMWGWEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O5S/c21-20(22,23)11-10-28(19-16(11)12(24)9-15(25)26-19)13-1-2-14(18-17(13)32-7-8-33-18)34(29,30)27-3-5-31-6-4-27/h1-2,9-10H,3-8H2,(H4,24,25,26).
What are the key properties of 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?
1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 499.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 154998008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).