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

C23H18FN7O2 — CID 118969474

IUPAC(9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cncc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H18FN7O2/c24-16-7-15(9-25-10-16)18-1-2-19-22(28-18)31(17-4-6-30(19)12-17)23(32)29-21-8-14(3-5-27-21)20-11-26-13-33-20/h1-3,5,7-11,13,17H,4,6,12H2,(H,27,29,32)/t17-/m0/s1
InChIKeyHPYPWJLUTCUUGL-KRWDZBQOSA-N
MW443.44 g/mol
LogP3.96
Rot. Bonds3

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

(9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969474) has the molecular formula C23H18FN7O2 and a molecular weight of 443.44 g/mol. Its IUPAC name is (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969474
Molecular FormulaC23H18FN7O2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Name(9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cncc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H18FN7O2/c24-16-7-15(9-25-10-16)18-1-2-19-22(28-18)31(17-4-6-30(19)12-17)23(32)29-21-8-14(3-5-27-21)20-11-26-13-33-20/h1-3,5,7-11,13,17H,4,6,12H2,(H,27,29,32)/t17-/m0/s1
InChIKeyHPYPWJLUTCUUGL-KRWDZBQOSA-N
XLogP3.96
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-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-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969474) is (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-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-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cncc(F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HPYPWJLUTCUUGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18FN7O2/c24-16-7-15(9-25-10-16)18-1-2-19-22(28-18)31(17-4-6-30(19)12-17)23(32)29-21-8-14(3-5-27-21)20-11-26-13-33-20/h1-3,5,7-11,13,17H,4,6,12H2,(H,27,29,32)/t17-/m0/s1.
What are the key properties of (9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(5-fluoro-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 3.96, 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-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).