(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H18F3N5O — CID 86292996

IUPAC(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@@H]1C2
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,16H,9,11,13H2,(H,26,28,31)/t16-/m1/s1
InChIKeyAMZVPAOKFLGFDZ-MRXNPFEDSA-N
MW425.41 g/mol
LogP4.79
Rot. Bonds2

About (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 86292996) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is (9R)-N-pyridin-2-yl-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(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID86292996
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@@H]1C2
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,16H,9,11,13H2,(H,26,28,31)/t16-/m1/s1
InChIKeyAMZVPAOKFLGFDZ-MRXNPFEDSA-N
XLogP4.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-N-pyridin-2-yl-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 (9R)-N-pyridin-2-yl-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 (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 86292996) is (9R)-N-pyridin-2-yl-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 (9R)-N-pyridin-2-yl-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 (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@@H]1C2.
What is the InChIKey of (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AMZVPAOKFLGFDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,16H,9,11,13H2,(H,26,28,31)/t16-/m1/s1.
What are the key properties of (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9R)-N-pyridin-2-yl-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 425.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-pyridin-2-yl-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 86292996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).