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

C23H19BrF3N5O — CID 118974464

IUPAC(9S)-N-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(Br)n1
InChIInChI=1S/C23H19BrF3N5O/c1-13-9-16(11-20(24)28-13)29-22(33)32-17-7-8-31(12-17)19-6-5-18(30-21(19)32)14-3-2-4-15(10-14)23(25,26)27/h2-6,9-11,17H,7-8,12H2,1H3,(H,28,29,33)/t17-/m0/s1
InChIKeyWVWLSRLCTQLGTD-KRWDZBQOSA-N
MW518.34 g/mol
LogP5.86
Rot. Bonds2

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

(9S)-N-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974464) has the molecular formula C23H19BrF3N5O and a molecular weight of 518.34 g/mol. Its IUPAC name is (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-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-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974464
Molecular FormulaC23H19BrF3N5O
Molecular Weight518.34 g/mol
Exact Mass517.07
IUPAC Name(9S)-N-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(Br)n1
InChIInChI=1S/C23H19BrF3N5O/c1-13-9-16(11-20(24)28-13)29-22(33)32-17-7-8-31(12-17)19-6-5-18(30-21(19)32)14-3-2-4-15(10-14)23(25,26)27/h2-6,9-11,17H,7-8,12H2,1H3,(H,28,29,33)/t17-/m0/s1
InChIKeyWVWLSRLCTQLGTD-KRWDZBQOSA-N
XLogP5.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-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-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974464) is (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-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-(2-bromo-6-methyl-4-pyridinyl)-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-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(Br)n1.
What is the InChIKey of (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WVWLSRLCTQLGTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19BrF3N5O/c1-13-9-16(11-20(24)28-13)29-22(33)32-17-7-8-31(12-17)19-6-5-18(30-21(19)32)14-3-2-4-15(10-14)23(25,26)27/h2-6,9-11,17H,7-8,12H2,1H3,(H,28,29,33)/t17-/m0/s1.
What are the key properties of (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(2-bromo-6-methyl-4-pyridinyl)-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 518.34 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(2-bromo-6-methyl-4-pyridinyl)-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 118974464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).