[3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde

C52H73F3N12O7 — CID 176947155

About [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde

[3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde (PubChem CID 176947155) has the molecular formula C52H73F3N12O7 and a molecular weight of 1035.23 g/mol. Its IUPAC name is [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde.

Molecular Properties

• Compound Name: [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde
• PubChem CID: 176947155
• Molecular Formula: C52H73F3N12O7
• Molecular Weight: 1035.23 g/mol
• Exact Mass: 1034.57
• IUPAC Name: [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde
• SMILES: COC(C)c1ncccc1C1C(CC(C)(C)COC=O)c2cc(C3=CCCN(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)C3)ccc2N1CC(F)(F)F.O=CN1CC2(C1)CN(C(=O)n1cncn1)C2
• InChI: InChI=1S/C43H62F3N7O5.C9H11N5O2/c1-28(2)38(50(6)7)40(55)49-35(41(56)53-20-10-9-18-48-53)24-51-19-12-13-31(23-51)30-15-16-36-33(21-30)34(22-42(4,5)26-58-27-54)39(52(36)25-43(44,45)46)32-14-11-17-47-37(32)29(3)57-8;15-7-12-1-9(2-12)3-13(4-9)8(16)14-6-10-5-11-14/h11,13-17,21,27-29,34-35,38-39,48H,9-10,12,18-20,22-26H2,1-8H3,(H,49,55);5-7H,1-4H2
• InChIKey: CQDDTEHDVVDQRM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 190.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.23
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde?

The IUPAC name of [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde (CID 176947155) is [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde.

What is the SMILES notation for [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde?

The canonical SMILES for [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde is COC(C)c1ncccc1C1C(CC(C)(C)COC=O)c2cc(C3=CCCN(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)C3)ccc2N1CC(F)(F)F.O=CN1CC2(C1)CN(C(=O)n1cncn1)C2.

What is the InChIKey of [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde?

The InChIKey is CQDDTEHDVVDQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62F3N7O5.C9H11N5O2/c1-28(2)38(50(6)7)40(55)49-35(41(56)53-20-10-9-18-48-53)24-51-19-12-13-31(23-51)30-15-16-36-33(21-30)34(22-42(4,5)26-58-27-54)39(52(36)25-43(44,45)46)32-14-11-17-47-37(32)29(3)57-8;15-7-12-1-9(2-12)3-13(4-9)8(16)14-6-10-5-11-14/h11,13-17,21,27-29,34-35,38-39,48H,9-10,12,18-20,22-26H2,1-8H3,(H,49,55);5-7H,1-4H2.

What are the key properties of [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde?

[3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde has a molecular weight of 1035.23 g/mol, XLogP of 4.89, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde is sourced from PubChem (CID 176947155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).