(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide

C22H22F3N8O3+ — CID 121352079

IUPAC(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide
SMILESCc1ncc(-c2ccnc(N3c4c(cnc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3C(C(N)=O)C4C(N)=O)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)32-9-28-6-13-21(32)33(14-8-31(13)18(20(27)35)17(14)19(26)34)16-5-12(3-4-29-16)15-7-30-11(2)36-15/h3-7,9-10,14,17-18H,8H2,1-2H3,(H3-,26,27,34,35)/p+1/t10-,14-,17?,18?/m1/s1
InChIKeyIYIKNWGAVPNAPS-SANLESKHSA-O
MW503.47 g/mol
LogP1.15
Rot. Bonds5

About (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide

(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide (PubChem CID 121352079) has the molecular formula C22H22F3N8O3+ and a molecular weight of 503.47 g/mol. Its IUPAC name is (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide
PubChem CID121352079
Molecular FormulaC22H22F3N8O3+
Molecular Weight503.47 g/mol
Exact Mass503.18
IUPAC Name(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide
SMILESCc1ncc(-c2ccnc(N3c4c(cnc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3C(C(N)=O)C4C(N)=O)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)32-9-28-6-13-21(32)33(14-8-31(13)18(20(27)35)17(14)19(26)34)16-5-12(3-4-29-16)15-7-30-11(2)36-15/h3-7,9-10,14,17-18H,8H2,1-2H3,(H3-,26,27,34,35)/p+1/t10-,14-,17?,18?/m1/s1
InChIKeyIYIKNWGAVPNAPS-SANLESKHSA-O
XLogP1.15
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide?
The IUPAC name of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide (CID 121352079) is (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide.
What is the SMILES notation for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide?
The canonical SMILES for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide is Cc1ncc(-c2ccnc(N3c4c(cnc[n+]4[C@H](C)C(F)(F)F)N4C[C@@H]3C(C(N)=O)C4C(N)=O)c2)o1.
What is the InChIKey of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide?
The InChIKey is IYIKNWGAVPNAPS-SANLESKHSA-O. The full InChI is InChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)32-9-28-6-13-21(32)33(14-8-31(13)18(20(27)35)17(14)19(26)34)16-5-12(3-4-29-16)15-7-30-11(2)36-15/h3-7,9-10,14,17-18H,8H2,1-2H3,(H3-,26,27,34,35)/p+1/t10-,14-,17?,18?/m1/s1.
What are the key properties of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide?
(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide has a molecular weight of 503.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide is sourced from PubChem (CID 121352079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).