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

C20H17F2N7O2 — CID 118107039

IUPAC(9S)-5-[6-(difluoromethoxy)-3-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(-c3ccc(OC(F)F)nc3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H17F2N7O2/c21-19(22)31-17-4-1-12(9-25-17)14-2-3-15-18(26-14)29(13-5-8-28(15)11-13)20(30)27-16-10-23-6-7-24-16/h1-4,6-7,9-10,13,19H,5,8,11H2,(H,24,27,30)/t13-/m0/s1
InChIKeyOPWOTHIYOWVMFM-ZDUSSCGKSA-N
MW425.40 g/mol
LogP3.17
Rot. Bonds4

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

(9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107039) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is (9S)-5-[6-(difluoromethoxy)-3-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-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107039
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name(9S)-5-[6-(difluoromethoxy)-3-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(-c3ccc(OC(F)F)nc3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H17F2N7O2/c21-19(22)31-17-4-1-12(9-25-17)14-2-3-15-18(26-14)29(13-5-8-28(15)11-13)20(30)27-16-10-23-6-7-24-16/h1-4,6-7,9-10,13,19H,5,8,11H2,(H,24,27,30)/t13-/m0/s1
InChIKeyOPWOTHIYOWVMFM-ZDUSSCGKSA-N
XLogP3.17
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-5-[6-(difluoromethoxy)-3-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-[6-(difluoromethoxy)-3-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-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107039) is (9S)-5-[6-(difluoromethoxy)-3-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-[6-(difluoromethoxy)-3-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-[6-(difluoromethoxy)-3-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(-c3ccc(OC(F)F)nc3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-[6-(difluoromethoxy)-3-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 OPWOTHIYOWVMFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c21-19(22)31-17-4-1-12(9-25-17)14-2-3-15-18(26-14)29(13-5-8-28(15)11-13)20(30)27-16-10-23-6-7-24-16/h1-4,6-7,9-10,13,19H,5,8,11H2,(H,24,27,30)/t13-/m0/s1.
What are the key properties of (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[6-(difluoromethoxy)-3-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 425.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[6-(difluoromethoxy)-3-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 118107039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).