(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

C25H25F3N6O4 — CID 121351815

About (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (PubChem CID 121351815) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
• PubChem CID: 121351815
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1C[C@H](CC1C(=O)Nc1cncc(OC[C@@H](O)CO)c1)N2
• InChI: InChI=1S/C25H25F3N6O4/c1-13-21-23(33-22(30-13)14-3-2-4-15(5-14)25(26,27)28)31-17-7-20(34(21)10-17)24(37)32-16-6-19(9-29-8-16)38-12-18(36)11-35/h2-6,8-9,17-18,20,35-36H,7,10-12H2,1H3,(H,32,37)(H,30,31,33)/t17-,18-,20?/m0/s1
• InChIKey: PCYOXMTZIBKOSK-IJXZTRCJSA-N
• XLogP: 2.61
• TPSA: 132.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?

The IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (CID 121351815) is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.

What is the SMILES notation for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?

The canonical SMILES for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1C[C@H](CC1C(=O)Nc1cncc(OC[C@@H](O)CO)c1)N2.

What is the InChIKey of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?

The InChIKey is PCYOXMTZIBKOSK-IJXZTRCJSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-13-21-23(33-22(30-13)14-3-2-4-15(5-14)25(26,27)28)31-17-7-20(34(21)10-17)24(37)32-16-6-19(9-29-8-16)38-12-18(36)11-35/h2-6,8-9,17-18,20,35-36H,7,10-12H2,1H3,(H,32,37)(H,30,31,33)/t17-,18-,20?/m0/s1.

What are the key properties of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?

(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 121351815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).