(9S)-9-ethyl-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

C21H19F3N8O — CID 145087315

IUPAC(9S)-9-ethyl-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
SMILESCC[C@]12CCN(C1)c1ccc(-c3ccnc(C(F)(F)F)n3)nc1N2C(=O)Nc1cnccn1
InChIInChI=1S/C21H19F3N8O/c1-2-20-6-10-31(12-20)15-4-3-13(14-5-7-27-18(29-14)21(22,23)24)28-17(15)32(20)19(33)30-16-11-25-8-9-26-16/h3-5,7-9,11H,2,6,10,12H2,1H3,(H,26,30,33)/t20-/m0/s1
InChIKeyPJYCJKWXXWSEEU-FQEVSTJZSA-N
MW456.43 g/mol
LogP3.76
Rot. Bonds3

About (9S)-9-ethyl-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)-9-ethyl-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 145087315) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is (9S)-9-ethyl-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)-9-ethyl-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 CID145087315
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name(9S)-9-ethyl-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
SMILESCC[C@]12CCN(C1)c1ccc(-c3ccnc(C(F)(F)F)n3)nc1N2C(=O)Nc1cnccn1
InChIInChI=1S/C21H19F3N8O/c1-2-20-6-10-31(12-20)15-4-3-13(14-5-7-27-18(29-14)21(22,23)24)28-17(15)32(20)19(33)30-16-11-25-8-9-26-16/h3-5,7-9,11H,2,6,10,12H2,1H3,(H,26,30,33)/t20-/m0/s1
InChIKeyPJYCJKWXXWSEEU-FQEVSTJZSA-N
XLogP3.76
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-9-ethyl-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 with MolForge

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Related Compounds

3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 49863783
2-isopropyl-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52941239
2-(piperidin-1-yl)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943679
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494043
5-Ethyl-6-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)pyridin-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89442676
US10202375, Example 21
CID 121280703
Zamaporvint
CID 121273514
N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 24789991
1-Ethyl-3-[7-pyridin-3-yl-5-[5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-2-yl]urea
CID 45484753
1-Ethyl-3-[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea
CID 45484763
1-Methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea
CID 45484809

Frequently Asked Questions

What is the IUPAC name of (9S)-9-ethyl-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)-9-ethyl-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 145087315) is (9S)-9-ethyl-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)-9-ethyl-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)-9-ethyl-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 CC[C@]12CCN(C1)c1ccc(-c3ccnc(C(F)(F)F)n3)nc1N2C(=O)Nc1cnccn1.
What is the InChIKey of (9S)-9-ethyl-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 PJYCJKWXXWSEEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F3N8O/c1-2-20-6-10-31(12-20)15-4-3-13(14-5-7-27-18(29-14)21(22,23)24)28-17(15)32(20)19(33)30-16-11-25-8-9-26-16/h3-5,7-9,11H,2,6,10,12H2,1H3,(H,26,30,33)/t20-/m0/s1.
What are the key properties of (9S)-9-ethyl-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)-9-ethyl-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 456.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethyl-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 145087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).