N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C42H42F3N11O8S2 — CID 126625589

About N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 126625589) has the molecular formula C42H42F3N11O8S2 and a molecular weight of 949.99 g/mol. Its IUPAC name is N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• PubChem CID: 126625589
• Molecular Formula: C42H42F3N11O8S2
• Molecular Weight: 949.99 g/mol
• Exact Mass: 949.26
• IUPAC Name: N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• SMILES: C#CCOc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)N(CC3CC[C@]4(CS(=O)(=O)N(C)C(N)=N4)c4cc(NC(=O)c5cnc(OCC(F)(F)F)cn5)ccc43)C(N)=N2)nc1
• InChI: InChI=1S/C42H42F3N11O8S2/c1-3-15-63-29-9-11-33(48-18-29)36(57)51-27-7-6-25-5-4-13-40(31(25)16-27)24-66(61,62)56(39(47)54-40)21-26-12-14-41(23-65(59,60)55(2)38(46)53-41)32-17-28(8-10-30(26)32)52-37(58)34-19-50-35(20-49-34)64-22-42(43,44)45/h1,6-11,16-20,26H,4-5,12-15,21-24H2,2H3,(H2,46,53)(H2,47,54)(H,51,57)(H,52,58)/t26?,40-,41-/m0/s1
• InChIKey: ZFQRXBXSGHZRBX-XECWIPRKSA-N
• XLogP: 3.18
• TPSA: 266.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 126625589) is N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is C#CCOc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)N(CC3CC[C@]4(CS(=O)(=O)N(C)C(N)=N4)c4cc(NC(=O)c5cnc(OCC(F)(F)F)cn5)ccc43)C(N)=N2)nc1.

What is the InChIKey of N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The InChIKey is ZFQRXBXSGHZRBX-XECWIPRKSA-N. The full InChI is InChI=1S/C42H42F3N11O8S2/c1-3-15-63-29-9-11-33(48-18-29)36(57)51-27-7-6-25-5-4-13-40(31(25)16-27)24-66(61,62)56(39(47)54-40)21-26-12-14-41(23-65(59,60)55(2)38(46)53-41)32-17-28(8-10-30(26)32)52-37(58)34-19-50-35(20-49-34)64-22-42(43,44)45/h1,6-11,16-20,26H,4-5,12-15,21-24H2,2H3,(H2,46,53)(H2,47,54)(H,51,57)(H,52,58)/t26?,40-,41-/m0/s1.

What are the key properties of N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 949.99 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8R)-3'-amino-5-[[(4R)-3'-amino-1',1'-dioxo-6-[(5-prop-2-ynoxypyridine-2-carbonyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,5'-6H-1,2,4-thiadiazine]-2'-yl]methyl]-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 126625589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).