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

C22H24F4N6O — CID 118107071

IUPAC(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H24F4N6O/c23-15-5-7-18(27-11-15)28-21(33)32-16-4-2-9-30(13-16)17-6-8-19(29-20(17)32)31-10-1-3-14(12-31)22(24,25)26/h5-8,11,14,16H,1-4,9-10,12-13H2,(H,27,28,33)/t14-,16-/m0/s1
InChIKeyKRADJAWKYVVDCM-HOCLYGCPSA-N
MW464.47 g/mol
LogP4.42
Rot. Bonds2

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

(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107071) has the molecular formula C22H24F4N6O and a molecular weight of 464.47 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118107071
Molecular FormulaC22H24F4N6O
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H24F4N6O/c23-15-5-7-18(27-11-15)28-21(33)32-16-4-2-9-30(13-16)17-6-8-19(29-20(17)32)31-10-1-3-14(12-31)22(24,25)26/h5-8,11,14,16H,1-4,9-10,12-13H2,(H,27,28,33)/t14-,16-/m0/s1
InChIKeyKRADJAWKYVVDCM-HOCLYGCPSA-N
XLogP4.42
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118107071) is (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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-(5-fluoro-2-pyridinyl)-5-[(3S)-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-(5-fluoro-2-pyridinyl)-5-[(3S)-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(Nc1ccc(F)cn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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 KRADJAWKYVVDCM-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H24F4N6O/c23-15-5-7-18(27-11-15)28-21(33)32-16-4-2-9-30(13-16)17-6-8-19(29-20(17)32)31-10-1-3-14(12-31)22(24,25)26/h5-8,11,14,16H,1-4,9-10,12-13H2,(H,27,28,33)/t14-,16-/m0/s1.
What are the key properties of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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 464.47 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-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 118107071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).