(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H18F3N7O2 — CID 155001709

IUPAC(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILES[H]/N=C(/CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(C#N)cn1)[C@H]1CCN2C1)CC(F)(F)F
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)8-13(26)7-17(32)15-2-3-16-19(28-15)31(14-5-6-30(16)11-14)20(33)29-18-4-1-12(9-25)10-27-18/h1-4,10,14,26H,5-8,11H2,(H,27,29,33)/b26-13-/t14-/m0/s1
InChIKeyIMVXIIGKSPKRIP-ASBHVJNYSA-N
MW457.42 g/mol
LogP3.52
Rot. Bonds5

About (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 155001709) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID155001709
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILES[H]/N=C(/CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(C#N)cn1)[C@H]1CCN2C1)CC(F)(F)F
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)8-13(26)7-17(32)15-2-3-16-19(28-15)31(14-5-6-30(16)11-14)20(33)29-18-4-1-12(9-25)10-27-18/h1-4,10,14,26H,5-8,11H2,(H,27,29,33)/b26-13-/t14-/m0/s1
InChIKeyIMVXIIGKSPKRIP-ASBHVJNYSA-N
XLogP3.52
TPSA126.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 155001709) is (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is [H]/N=C(/CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(C#N)cn1)[C@H]1CCN2C1)CC(F)(F)F.
What is the InChIKey of (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is IMVXIIGKSPKRIP-ASBHVJNYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)8-13(26)7-17(32)15-2-3-16-19(28-15)31(14-5-6-30(16)11-14)20(33)29-18-4-1-12(9-25)10-27-18/h1-4,10,14,26H,5-8,11H2,(H,27,29,33)/b26-13-/t14-/m0/s1.
What are the key properties of (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-cyano-2-pyridinyl)-5-(5,5,5-trifluoro-3-iminopentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 155001709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).