(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H22F3N7O3 — CID 121358150

IUPAC(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)26-19(33)15-3-4-16-18(28-15)31(14-6-8-30(16)10-14)20(34)29-17-9-13(5-7-25-17)27-12(2)32/h3-5,7,9,11,14H,6,8,10H2,1-2H3,(H,26,33)(H2,25,27,29,32,34)/t11-,14+/m1/s1
InChIKeyFMHACJZZDHIYKE-RISCZKNCSA-N
MW477.45 g/mol
LogP2.75
Rot. Bonds4

About (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121358150) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121358150
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)26-19(33)15-3-4-16-18(28-15)31(14-6-8-30(16)10-14)20(34)29-17-9-13(5-7-25-17)27-12(2)32/h3-5,7,9,11,14H,6,8,10H2,1-2H3,(H,26,33)(H2,25,27,29,32,34)/t11-,14+/m1/s1
InChIKeyFMHACJZZDHIYKE-RISCZKNCSA-N
XLogP2.75
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121358150) is (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is FMHACJZZDHIYKE-RISCZKNCSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)26-19(33)15-3-4-16-18(28-15)31(14-6-8-30(16)10-14)20(34)29-17-9-13(5-7-25-17)27-12(2)32/h3-5,7,9,11,14H,6,8,10H2,1-2H3,(H,26,33)(H2,25,27,29,32,34)/t11-,14+/m1/s1.
What are the key properties of (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 477.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(4-acetamido-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121358150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).