[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

C53H70F3N7O7 — CID 171516432

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (PubChem CID 171516432) has the molecular formula C53H70F3N7O7 and a molecular weight of 974.18 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
• PubChem CID: 171516432
• Molecular Formula: C53H70F3N7O7
• Molecular Weight: 974.18 g/mol
• Exact Mass: 973.53
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
• SMILES: C=CC(=O)N1CC(C=O)C(C(F)(F)F)C1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C44H60N6O5.C9H10F3NO2/c1-10-49-38-19-18-33(25-35(38)36(26-44(5,6)27-55-28-51)41(49)34-17-14-20-45-39(34)30(4)54-9)32-16-13-15-31(23-32)24-37(43(53)50-22-12-11-21-46-50)47-42(52)40(29(2)3)48(7)8;1-2-8(15)13-3-6(5-14)7(4-13)9(10,11)12/h13-20,23,25,28-30,37,40,46H,10-12,21-22,24,26-27H2,1-9H3,(H,47,52);2,5-7H,1,3-4H2
• InChIKey: NLYUQYPJFKTWSQ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.18
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (CID 171516432) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is C=CC(=O)N1CC(C=O)C(C(F)(F)F)C1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The InChIKey is NLYUQYPJFKTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O5.C9H10F3NO2/c1-10-49-38-19-18-33(25-35(38)36(26-44(5,6)27-55-28-51)41(49)34-17-14-20-45-39(34)30(4)54-9)32-16-13-15-31(23-32)24-37(43(53)50-22-12-11-21-46-50)47-42(52)40(29(2)3)48(7)8;1-2-8(15)13-3-6(5-14)7(4-13)9(10,11)12/h13-20,23,25,28-30,37,40,46H,10-12,21-22,24,26-27H2,1-9H3,(H,47,52);2,5-7H,1,3-4H2.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde has a molecular weight of 974.18 g/mol, XLogP of 7.59, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 171516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).