(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C43H48F6N12O7 — CID 158641724

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 158641724) has the molecular formula C43H48F6N12O7 and a molecular weight of 958.92 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 158641724
• Molecular Formula: C43H48F6N12O7
• Molecular Weight: 958.92 g/mol
• Exact Mass: 958.37
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N6O5.C20H21F3N6O2/c1-13(23(24,25)26)7-18(35)20-28-9-17-21(30-20)32(14-3-2-6-31(17)10-14)22(36)29-19-8-16(4-5-27-19)37-12-15(34)11-33;1-12(20(21,22)23)9-15(30)17-25-10-14-18(27-17)29(13-5-4-8-28(14)11-13)19(31)26-16-6-2-3-7-24-16/h4-5,8-9,13-15,33-34H,2-3,6-7,10-12H2,1H3,(H,27,29,36);2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,24,26,31)/t13-,14-,15+;12-,13-/m00/s1
• InChIKey: IALUWXPBTWNLIU-RKMHJKJDSA-N
• XLogP: 6.06
• TPSA: 232.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.92
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 158641724) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is IALUWXPBTWNLIU-RKMHJKJDSA-N. The full InChI is InChI=1S/C23H27F3N6O5.C20H21F3N6O2/c1-13(23(24,25)26)7-18(35)20-28-9-17-21(30-20)32(14-3-2-6-31(17)10-14)22(36)29-19-8-16(4-5-27-19)37-12-15(34)11-33;1-12(20(21,22)23)9-15(30)17-25-10-14-18(27-17)29(13-5-4-8-28(14)11-13)19(31)26-16-6-2-3-7-24-16/h4-5,8-9,13-15,33-34H,2-3,6-7,10-12H2,1H3,(H,27,29,36);2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,24,26,31)/t13-,14-,15+;12-,13-/m00/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 958.92 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158641724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).