2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide

C51H67F3N10O8 — CID 167464470

IUPAC2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2ccnc(CCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)c2)C1
InChIInChI=1S/C51H67F3N10O8/c1-33(2)62(3)38-10-12-44(64-18-14-42(50(64)68)60-47-39-28-36(51(52,53)54)9-11-41(39)58-32-59-47)43(29-38)61-48(66)34-13-16-56-37(27-34)8-6-19-69-21-23-71-25-26-72-24-22-70-20-17-57-49(67)40-30-45(65)63(4)46(40)35-7-5-15-55-31-35/h5,7,9,11,13,15-16,27-28,31-33,38,40,42-44,46H,6,8,10,12,14,17-26,29-30H2,1-4H3,(H,57,67)(H,61,66)(H,58,59,60)/t38-,40+,42+,43-,44+,46-/m1/s1
InChIKeyCJKZDGAAABOXLW-NNKVYZKTSA-N
MW1005.15 g/mol
LogP4.85
Rot. Bonds25

About 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide

2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide (PubChem CID 167464470) has the molecular formula C51H67F3N10O8 and a molecular weight of 1005.15 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide
PubChem CID167464470
Molecular FormulaC51H67F3N10O8
Molecular Weight1005.15 g/mol
Exact Mass1004.51
IUPAC Name2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2ccnc(CCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)c2)C1
InChIInChI=1S/C51H67F3N10O8/c1-33(2)62(3)38-10-12-44(64-18-14-42(50(64)68)60-47-39-28-36(51(52,53)54)9-11-41(39)58-32-59-47)43(29-38)61-48(66)34-13-16-56-37(27-34)8-6-19-69-21-23-71-25-26-72-24-22-70-20-17-57-49(67)40-30-45(65)63(4)46(40)35-7-5-15-55-31-35/h5,7,9,11,13,15-16,27-28,31-33,38,40,42-44,46H,6,8,10,12,14,17-26,29-30H2,1-4H3,(H,57,67)(H,61,66)(H,58,59,60)/t38-,40+,42+,43-,44+,46-/m1/s1
InChIKeyCJKZDGAAABOXLW-NNKVYZKTSA-N
XLogP4.85
TPSA202.57 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.15
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide?
The IUPAC name of 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide (CID 167464470) is 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2ccnc(CCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)c2)C1.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide?
The InChIKey is CJKZDGAAABOXLW-NNKVYZKTSA-N. The full InChI is InChI=1S/C51H67F3N10O8/c1-33(2)62(3)38-10-12-44(64-18-14-42(50(64)68)60-47-39-28-36(51(52,53)54)9-11-41(39)58-32-59-47)43(29-38)61-48(66)34-13-16-56-37(27-34)8-6-19-69-21-23-71-25-26-72-24-22-70-20-17-57-49(67)40-30-45(65)63(4)46(40)35-7-5-15-55-31-35/h5,7,9,11,13,15-16,27-28,31-33,38,40,42-44,46H,6,8,10,12,14,17-26,29-30H2,1-4H3,(H,57,67)(H,61,66)(H,58,59,60)/t38-,40+,42+,43-,44+,46-/m1/s1.
What are the key properties of 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide?
2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 1005.15 g/mol, XLogP of 4.85, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 167464470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).