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

C21H23F3N6O — CID 118974549

IUPAC(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)14-3-2-9-29(12-14)18-6-5-17-19(27-18)30(16-7-10-28(17)13-16)20(31)26-15-4-1-8-25-11-15/h1,4-6,8,11,14,16H,2-3,7,9-10,12-13H2,(H,26,31)/t14?,16-/m0/s1
InChIKeyPHGMOTTUFCPAND-WMCAAGNKSA-N
MW432.45 g/mol
LogP3.89
Rot. Bonds2

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

(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974549) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974549
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)14-3-2-9-29(12-14)18-6-5-17-19(27-18)30(16-7-10-28(17)13-16)20(31)26-15-4-1-8-25-11-15/h1,4-6,8,11,14,16H,2-3,7,9-10,12-13H2,(H,26,31)/t14?,16-/m0/s1
InChIKeyPHGMOTTUFCPAND-WMCAAGNKSA-N
XLogP3.89
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]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-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974549) is (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-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-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccnc1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is PHGMOTTUFCPAND-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)14-3-2-9-29(12-14)18-6-5-17-19(27-18)30(16-7-10-28(17)13-16)20(31)26-15-4-1-8-25-11-15/h1,4-6,8,11,14,16H,2-3,7,9-10,12-13H2,(H,26,31)/t14?,16-/m0/s1.
What are the key properties of (9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 3.89, 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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).