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

C23H23FN8O — CID 118969273

IUPAC(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H23FN8O/c24-16-4-9-31(13-16)21-11-15(3-6-27-21)18-1-2-19-22(28-18)32(17-5-10-30(19)14-17)23(33)29-20-12-25-7-8-26-20/h1-3,6-8,11-12,16-17H,4-5,9-10,13-14H2,(H,26,29,33)/t16-,17-/m0/s1
InChIKeyDCWKCFAYBGUVIM-IRXDYDNUSA-N
MW446.49 g/mol
LogP3.11
Rot. Bonds3

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

(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969273) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-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-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969273
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H23FN8O/c24-16-4-9-31(13-16)21-11-15(3-6-27-21)18-1-2-19-22(28-18)32(17-5-10-30(19)14-17)23(33)29-20-12-25-7-8-26-20/h1-3,6-8,11-12,16-17H,4-5,9-10,13-14H2,(H,26,29,33)/t16-,17-/m0/s1
InChIKeyDCWKCFAYBGUVIM-IRXDYDNUSA-N
XLogP3.11
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-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-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-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-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969273) is (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-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-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-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-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is DCWKCFAYBGUVIM-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23FN8O/c24-16-4-9-31(13-16)21-11-15(3-6-27-21)18-1-2-19-22(28-18)32(17-5-10-30(19)14-17)23(33)29-20-12-25-7-8-26-20/h1-3,6-8,11-12,16-17H,4-5,9-10,13-14H2,(H,26,29,33)/t16-,17-/m0/s1.
What are the key properties of (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).