N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one

C53H78F3N11O9 — CID 167464310

IUPACN-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1C(=O)CCC1c1cccnc1.O=CNCCOCCOCCOCCOCCOCCNc1cccc(C=O)n1
InChIInChI=1S/C23H30F3N5O.C19H31N3O7.C10H12N2O.CH5N/c1-14(2)30(3)16-5-7-17(8-6-16)31-11-10-20(22(31)32)29-21-18-12-15(23(24,25)26)4-9-19(18)27-13-28-21;23-16-18-2-1-3-19(22-18)21-5-7-26-9-11-28-13-15-29-14-12-27-10-8-25-6-4-20-17-24;1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;1-2/h4,9,12-14,16-17,20H,5-8,10-11H2,1-3H3,(H,27,28,29);1-3,16-17H,4-15H2,(H,20,24)(H,21,22);2-3,6-7,9H,4-5H2,1H3;2H2,1H3
InChIKeyCROUXORGQPTDTB-UHFFFAOYSA-N
MW1070.27 g/mol
LogP5.40
Rot. Bonds27

About N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one

N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 167464310) has the molecular formula C53H78F3N11O9 and a molecular weight of 1070.27 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID167464310
Molecular FormulaC53H78F3N11O9
Molecular Weight1070.27 g/mol
Exact Mass1069.59
IUPAC NameN-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1C(=O)CCC1c1cccnc1.O=CNCCOCCOCCOCCOCCOCCNc1cccc(C=O)n1
InChIInChI=1S/C23H30F3N5O.C19H31N3O7.C10H12N2O.CH5N/c1-14(2)30(3)16-5-7-17(8-6-16)31-11-10-20(22(31)32)29-21-18-12-15(23(24,25)26)4-9-19(18)27-13-28-21;23-16-18-2-1-3-19(22-18)21-5-7-26-9-11-28-13-15-29-14-12-27-10-8-25-6-4-20-17-24;1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;1-2/h4,9,12-14,16-17,20H,5-8,10-11H2,1-3H3,(H,27,28,29);1-3,16-17H,4-15H2,(H,20,24)(H,21,22);2-3,6-7,9H,4-5H2,1H3;2H2,1H3
InChIKeyCROUXORGQPTDTB-UHFFFAOYSA-N
XLogP5.40
TPSA237.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one (CID 167464310) is N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one is CC(C)N(C)C1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1C(=O)CCC1c1cccnc1.O=CNCCOCCOCCOCCOCCOCCNc1cccc(C=O)n1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is CROUXORGQPTDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O.C19H31N3O7.C10H12N2O.CH5N/c1-14(2)30(3)16-5-7-17(8-6-16)31-11-10-20(22(31)32)29-21-18-12-15(23(24,25)26)4-9-19(18)27-13-28-21;23-16-18-2-1-3-19(22-18)21-5-7-26-9-11-28-13-15-29-14-12-27-10-8-25-6-4-20-17-24;1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;1-2/h4,9,12-14,16-17,20H,5-8,10-11H2,1-3H3,(H,27,28,29);1-3,16-17H,4-15H2,(H,20,24)(H,21,22);2-3,6-7,9H,4-5H2,1H3;2H2,1H3.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 1070.27 g/mol, XLogP of 5.40, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 167464310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).