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

C22H17BrF3N5O — CID 118974605

IUPAC(9S)-N-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(Br)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H17BrF3N5O/c23-15-9-16(11-27-10-15)28-21(32)31-17-6-7-30(12-17)19-5-4-18(29-20(19)31)13-2-1-3-14(8-13)22(24,25)26/h1-5,8-11,17H,6-7,12H2,(H,28,32)/t17-/m0/s1
InChIKeyINIMFPCNAHSYSM-KRWDZBQOSA-N
MW504.31 g/mol
LogP5.56
Rot. Bonds2

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

(9S)-N-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974605) has the molecular formula C22H17BrF3N5O and a molecular weight of 504.31 g/mol. Its IUPAC name is (9S)-N-(5-bromo-3-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-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974605
Molecular FormulaC22H17BrF3N5O
Molecular Weight504.31 g/mol
Exact Mass503.06
IUPAC Name(9S)-N-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(Br)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H17BrF3N5O/c23-15-9-16(11-27-10-15)28-21(32)31-17-6-7-30(12-17)19-5-4-18(29-20(19)31)13-2-1-3-14(8-13)22(24,25)26/h1-5,8-11,17H,6-7,12H2,(H,28,32)/t17-/m0/s1
InChIKeyINIMFPCNAHSYSM-KRWDZBQOSA-N
XLogP5.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(5-bromo-3-pyridinyl)-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-(5-bromo-3-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-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974605) is (9S)-N-(5-bromo-3-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-(5-bromo-3-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-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(Br)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-bromo-3-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 INIMFPCNAHSYSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17BrF3N5O/c23-15-9-16(11-27-10-15)28-21(32)31-17-6-7-30(12-17)19-5-4-18(29-20(19)31)13-2-1-3-14(8-13)22(24,25)26/h1-5,8-11,17H,6-7,12H2,(H,28,32)/t17-/m0/s1.
What are the key properties of (9S)-N-(5-bromo-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-bromo-3-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 504.31 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-bromo-3-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 118974605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).