(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H19F5N4O2 — CID 118969022

IUPAC(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1cc(F)c(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C25H19F5N4O2/c1-13(35)15-10-18(26)22(19(27)11-15)32-24(36)34-17-7-8-33(12-17)21-6-5-20(31-23(21)34)14-3-2-4-16(9-14)25(28,29)30/h2-6,9-11,17H,7-8,12H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyGJYHMWPQJCOPCZ-KRWDZBQOSA-N
MW502.44 g/mol
LogP5.88
Rot. Bonds3

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

(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969022) has the molecular formula C25H19F5N4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969022
Molecular FormulaC25H19F5N4O2
Molecular Weight502.44 g/mol
Exact Mass502.14
IUPAC Name(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1cc(F)c(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C25H19F5N4O2/c1-13(35)15-10-18(26)22(19(27)11-15)32-24(36)34-17-7-8-33(12-17)21-6-5-20(31-23(21)34)14-3-2-4-16(9-14)25(28,29)30/h2-6,9-11,17H,7-8,12H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyGJYHMWPQJCOPCZ-KRWDZBQOSA-N
XLogP5.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-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)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969022) is (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-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-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(=O)c1cc(F)c(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c(F)c1.
What is the InChIKey of (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GJYHMWPQJCOPCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H19F5N4O2/c1-13(35)15-10-18(26)22(19(27)11-15)32-24(36)34-17-7-8-33(12-17)21-6-5-20(31-23(21)34)14-3-2-4-16(9-14)25(28,29)30/h2-6,9-11,17H,7-8,12H2,1H3,(H,32,36)/t17-/m0/s1.
What are the key properties of (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 502.44 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).