(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H25FN6O2 — CID 121352152

IUPAC(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)(C)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)12-24-19(29)15-5-6-16-18(25-15)28(14-8-9-27(16)11-14)20(30)26-17-7-4-13(22)10-23-17/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,26,30)/t14-/m0/s1
InChIKeyPXAIVDRRFRPRKO-AWEZNQCLSA-N
MW412.47 g/mol
LogP3.02
Rot. Bonds3

About (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352152) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352152
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)(C)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)12-24-19(29)15-5-6-16-18(25-15)28(14-8-9-27(16)11-14)20(30)26-17-7-4-13(22)10-23-17/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,26,30)/t14-/m0/s1
InChIKeyPXAIVDRRFRPRKO-AWEZNQCLSA-N
XLogP3.02
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-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)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352152) is (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-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)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(C)(C)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is PXAIVDRRFRPRKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,3)12-24-19(29)15-5-6-16-18(25-15)28(14-8-9-27(16)11-14)20(30)26-17-7-4-13(22)10-23-17/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,26,30)/t14-/m0/s1.
What are the key properties of (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).