(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C21H20FN7O2 — CID 118969248

IUPAC(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C21H20FN7O2/c1-31-19-8-18(24-12-25-19)27-21(30)29-15-3-2-6-28(11-15)17-5-4-16(26-20(17)29)13-7-14(22)10-23-9-13/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,24,25,27,30)/t15-/m0/s1
InChIKeyAPPDNTGDBFKOOQ-HNNXBMFYSA-N
MW421.44 g/mol
LogP3.10
Rot. Bonds3

About (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969248) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118969248
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C21H20FN7O2/c1-31-19-8-18(24-12-25-19)27-21(30)29-15-3-2-6-28(11-15)17-5-4-16(26-20(17)29)13-7-14(22)10-23-9-13/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,24,25,27,30)/t15-/m0/s1
InChIKeyAPPDNTGDBFKOOQ-HNNXBMFYSA-N
XLogP3.10
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118969248) is (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cncc(F)c4)ccc3N3CCC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is APPDNTGDBFKOOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-31-19-8-18(24-12-25-19)27-21(30)29-15-3-2-6-28(11-15)17-5-4-16(26-20(17)29)13-7-14(22)10-23-9-13/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,24,25,27,30)/t15-/m0/s1.
What are the key properties of (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).