(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide

C22H24F3N8O2+ — CID 121351663

IUPAC(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
SMILESCc1ccc2c(N3c4c(ccc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-10-5-6-13-19(28-10)29-30-20(13)33-12-8-14(17(26)34)16(18(27)35)32(9-12)15-4-3-7-31(21(15)33)11(2)22(23,24)25/h3-7,11-12,14,16H,8-9H2,1-2H3,(H4-,26,27,28,29,30,34,35)/p+1/t11-,12+,14?,16?/m1/s1
InChIKeyGFDWFEJBADWRJN-SOURHHEESA-O
MW489.48 g/mol
LogP1.36
Rot. Bonds4

About (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide

(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide (PubChem CID 121351663) has the molecular formula C22H24F3N8O2+ and a molecular weight of 489.48 g/mol. Its IUPAC name is (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
PubChem CID121351663
Molecular FormulaC22H24F3N8O2+
Molecular Weight489.48 g/mol
Exact Mass489.20
IUPAC Name(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
SMILESCc1ccc2c(N3c4c(ccc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-10-5-6-13-19(28-10)29-30-20(13)33-12-8-14(17(26)34)16(18(27)35)32(9-12)15-4-3-7-31(21(15)33)11(2)22(23,24)25/h3-7,11-12,14,16H,8-9H2,1-2H3,(H4-,26,27,28,29,30,34,35)/p+1/t11-,12+,14?,16?/m1/s1
InChIKeyGFDWFEJBADWRJN-SOURHHEESA-O
XLogP1.36
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The IUPAC name of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide (CID 121351663) is (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide.
What is the SMILES notation for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The canonical SMILES for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide is Cc1ccc2c(N3c4c(ccc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)n[nH]c2n1.
What is the InChIKey of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The InChIKey is GFDWFEJBADWRJN-SOURHHEESA-O. The full InChI is InChI=1S/C22H23F3N8O2/c1-10-5-6-13-19(28-10)29-30-20(13)33-12-8-14(17(26)34)16(18(27)35)32(9-12)15-4-3-7-31(21(15)33)11(2)22(23,24)25/h3-7,11-12,14,16H,8-9H2,1-2H3,(H4-,26,27,28,29,30,34,35)/p+1/t11-,12+,14?,16?/m1/s1.
What are the key properties of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide has a molecular weight of 489.48 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide is sourced from PubChem (CID 121351663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).