(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H18FN7O2 — CID 130433448

IUPAC(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C20H18FN7O2/c1-30-18-9-17(23-11-24-18)26-20(29)28-13-5-7-27(10-13)15-3-2-14(25-19(15)28)12-4-6-22-16(21)8-12/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,23,24,26,29)/t13-/m0/s1
InChIKeyXPBNXMJTZDKXQB-ZDUSSCGKSA-N
MW407.41 g/mol
LogP2.71
Rot. Bonds3

About (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 130433448) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID130433448
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C20H18FN7O2/c1-30-18-9-17(23-11-24-18)26-20(29)28-13-5-7-27(10-13)15-3-2-14(25-19(15)28)12-4-6-22-16(21)8-12/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,23,24,26,29)/t13-/m0/s1
InChIKeyXPBNXMJTZDKXQB-ZDUSSCGKSA-N
XLogP2.71
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 130433448) is (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4ccnc(F)c4)ccc3N3CC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is XPBNXMJTZDKXQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-30-18-9-17(23-11-24-18)26-20(29)28-13-5-7-27(10-13)15-3-2-14(25-19(15)28)12-4-6-22-16(21)8-12/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,23,24,26,29)/t13-/m0/s1.
What are the key properties of (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130433448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).