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

C19H15F3N8O — CID 118106981

IUPAC(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15/h1-3,5-7,9,11H,4,8,10H2,(H,24,28,31)/t11-/m0/s1
InChIKeyOCVXVOGISMGSKV-NSHDSACASA-N
MW428.38 g/mol
LogP2.98
Rot. Bonds2

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

(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118106981) has the molecular formula C19H15F3N8O and a molecular weight of 428.38 g/mol. Its IUPAC name is (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118106981
Molecular FormulaC19H15F3N8O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15/h1-3,5-7,9,11H,4,8,10H2,(H,24,28,31)/t11-/m0/s1
InChIKeyOCVXVOGISMGSKV-NSHDSACASA-N
XLogP2.98
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118106981) is (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-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)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OCVXVOGISMGSKV-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F3N8O/c20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15/h1-3,5-7,9,11H,4,8,10H2,(H,24,28,31)/t11-/m0/s1.
What are the key properties of (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 428.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118106981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).