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

C22H18F3N5O2 — CID 118969066

IUPAC(9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)32-16-5-3-4-14(12-16)17-7-8-18-20(27-17)30(15-9-11-29(18)13-15)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,15H,9,11,13H2,(H,26,28,31)/t15-/m0/s1
InChIKeyNAIOBYYUKYLWDO-HNNXBMFYSA-N
MW441.41 g/mol
LogP4.67
Rot. Bonds3

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

(9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969066) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969066
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name(9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)32-16-5-3-4-14(12-16)17-7-8-18-20(27-17)30(15-9-11-29(18)13-15)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,15H,9,11,13H2,(H,26,28,31)/t15-/m0/s1
InChIKeyNAIOBYYUKYLWDO-HNNXBMFYSA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969066) is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)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-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is NAIOBYYUKYLWDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)32-16-5-3-4-14(12-16)17-7-8-18-20(27-17)30(15-9-11-29(18)13-15)21(31)28-19-6-1-2-10-26-19/h1-8,10,12,15H,9,11,13H2,(H,26,28,31)/t15-/m0/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).