(9R)-N-pyridin-2-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 86292808

IUPAC(9R)-N-pyridin-2-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(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-5-3-12-30(13-15)19-9-8-17-20(28-19)31(16-6-4-11-29(17)14-16)21(32)27-18-7-1-2-10-26-18/h1-2,7-10,15-16H,3-6,11-14H2,(H,26,27,32)/t15?,16-/m1/s1
InChIKeyYXWYZCCIRCYMAW-OEMAIJDKSA-N
MW446.48 g/mol
LogP4.28
Rot. Bonds2

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

(9R)-N-pyridin-2-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 86292808) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is (9R)-N-pyridin-2-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(9R)-N-pyridin-2-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 CID86292808
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name(9R)-N-pyridin-2-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(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-5-3-12-30(13-15)19-9-8-17-20(28-19)31(16-6-4-11-29(17)14-16)21(32)27-18-7-1-2-10-26-18/h1-2,7-10,15-16H,3-6,11-14H2,(H,26,27,32)/t15?,16-/m1/s1
InChIKeyYXWYZCCIRCYMAW-OEMAIJDKSA-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 (9R)-N-pyridin-2-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 (9R)-N-pyridin-2-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 (9R)-N-pyridin-2-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 86292808) is (9R)-N-pyridin-2-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 (9R)-N-pyridin-2-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 (9R)-N-pyridin-2-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(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2.
What is the InChIKey of (9R)-N-pyridin-2-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 YXWYZCCIRCYMAW-OEMAIJDKSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)15-5-3-12-30(13-15)19-9-8-17-20(28-19)31(16-6-4-11-29(17)14-16)21(32)27-18-7-1-2-10-26-18/h1-2,7-10,15-16H,3-6,11-14H2,(H,26,27,32)/t15?,16-/m1/s1.
What are the key properties of (9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9R)-N-pyridin-2-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 (9R)-N-pyridin-2-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 86292808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).