(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C45H51F6N15O7 — CID 157192085

About (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 157192085) has the molecular formula C45H51F6N15O7 and a molecular weight of 1027.99 g/mol. Its IUPAC name is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 157192085
• Molecular Formula: C45H51F6N15O7
• Molecular Weight: 1027.99 g/mol
• Exact Mass: 1027.40
• IUPAC Name: (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC[C@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cnc(OC[C@H](O)CO)cn1)[C@H]1CCCN2C1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N8O2.C22H26F3N7O5/c1-3-13(23(24,25)26)9-17(35)20-27-10-16-21(29-20)34(14-5-4-8-33(16)11-14)22(36)30-19-15-7-6-12(2)28-18(15)31-32-19;1-12(22(23,24)25)5-16(35)19-28-6-15-20(30-19)32(13-3-2-4-31(15)9-13)21(36)29-17-7-27-18(8-26-17)37-11-14(34)10-33/h6-7,10,13-14H,3-5,8-9,11H2,1-2H3,(H2,28,30,31,32,36);6-8,12-14,33-34H,2-5,9-11H2,1H3,(H,26,29,36)/t13-,14+;12-,13-,14+/m10/s1
• InChIKey: APUWUCQDINHSRC-HXFKGUAXSA-N
• XLogP: 6.03
• TPSA: 273.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 157192085) is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-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-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC[C@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cnc(OC[C@H](O)CO)cn1)[C@H]1CCCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is APUWUCQDINHSRC-HXFKGUAXSA-N. The full InChI is InChI=1S/C23H25F3N8O2.C22H26F3N7O5/c1-3-13(23(24,25)26)9-17(35)20-27-10-16-21(29-20)34(14-5-4-8-33(16)11-14)22(36)30-19-15-7-6-12(2)28-18(15)31-32-19;1-12(22(23,24)25)5-16(35)19-28-6-15-20(30-19)32(13-3-2-4-31(15)9-13)21(36)29-17-7-27-18(8-26-17)37-11-14(34)10-33/h6-7,10,13-14H,3-5,8-9,11H2,1-2H3,(H2,28,30,31,32,36);6-8,12-14,33-34H,2-5,9-11H2,1H3,(H,26,29,36)/t13-,14+;12-,13-,14+/m10/s1.

What are the key properties of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 1027.99 g/mol, XLogP of 6.03, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 157192085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).