(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C22H25F3N6O — CID 118106968

IUPAC(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-4-2-11-30(13-15)19-8-7-18-20(28-19)31(17-6-3-10-29(18)14-17)21(32)27-16-5-1-9-26-12-16/h1,5,7-9,12,15,17H,2-4,6,10-11,13-14H2,(H,27,32)/t15?,17-/m0/s1
InChIKeyLKJKRIGBZDDXBJ-LWKPJOBUSA-N
MW446.48 g/mol
LogP4.28
Rot. Bonds2

About (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118106968) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118106968
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-4-2-11-30(13-15)19-8-7-18-20(28-19)31(17-6-3-10-29(18)14-17)21(32)27-16-5-1-9-26-12-16/h1,5,7-9,12,15,17H,2-4,6,10-11,13-14H2,(H,27,32)/t15?,17-/m0/s1
InChIKeyLKJKRIGBZDDXBJ-LWKPJOBUSA-N
XLogP4.28
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118106968) is (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is LKJKRIGBZDDXBJ-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)15-4-2-11-30(13-15)19-8-7-18-20(28-19)31(17-6-3-10-29(18)14-17)21(32)27-16-5-1-9-26-12-16/h1,5,7-9,12,15,17H,2-4,6,10-11,13-14H2,(H,27,32)/t15?,17-/m0/s1.
What are the key properties of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118106968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).