(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C26H27F3N6O4 — CID 135370686

About (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 135370686) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 135370686
• Molecular Formula: C26H27F3N6O4
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1ccc(OCC(O)CO)cn1
• InChI: InChI=1S/C26H27F3N6O4/c1-15-22-24(33-23(31-15)16-4-2-5-17(10-16)26(27,28)29)35(18-6-3-9-34(22)12-18)25(38)32-21-8-7-20(11-30-21)39-14-19(37)13-36/h2,4-5,7-8,10-11,18-19,36-37H,3,6,9,12-14H2,1H3,(H,30,32,38)/t18-,19?/m0/s1
• InChIKey: GOMRHKQQCQQRBI-OYKVQYDMSA-N
• XLogP: 3.62
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 135370686) is (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1ccc(OCC(O)CO)cn1.

What is the InChIKey of (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is GOMRHKQQCQQRBI-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-15-22-24(33-23(31-15)16-4-2-5-17(10-16)26(27,28)29)35(18-6-3-9-34(22)12-18)25(38)32-21-8-7-20(11-30-21)39-14-19(37)13-36/h2,4-5,7-8,10-11,18-19,36-37H,3,6,9,12-14H2,1H3,(H,30,32,38)/t18-,19?/m0/s1.

What are the key properties of (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 135370686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).