5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide

C51H66F3N11O6 — CID 167464369

IUPAC5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-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)c2ccc(C3CCN(CCOCCOCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)cn2)C1
InChIInChI=1S/C51H66F3N11O6/c1-32(2)62(3)37-9-12-44(65-20-15-42(50(65)69)60-47-38-26-36(51(52,53)54)8-11-40(38)58-31-59-47)43(27-37)61-49(68)41-10-7-34(30-57-41)33-13-18-64(19-14-33)21-23-71-25-24-70-22-17-56-48(67)39-28-45(66)63(4)46(39)35-6-5-16-55-29-35/h5-8,10-11,16,26,29-33,37,39,42-44,46H,9,12-15,17-25,27-28H2,1-4H3,(H,56,67)(H,61,68)(H,58,59,60)/t37-,39+,42+,43-,44+,46-/m1/s1
InChIKeyNFGJMRMSRMVZKF-LZERTBLFSA-N
MW986.15 g/mol
LogP5.06
Rot. Bonds19

About 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide

5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide (PubChem CID 167464369) has the molecular formula C51H66F3N11O6 and a molecular weight of 986.15 g/mol. Its IUPAC name is 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide.

Molecular Properties

Compound Name5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide
PubChem CID167464369
Molecular FormulaC51H66F3N11O6
Molecular Weight986.15 g/mol
Exact Mass985.51
IUPAC Name5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-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)c2ccc(C3CCN(CCOCCOCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)cn2)C1
InChIInChI=1S/C51H66F3N11O6/c1-32(2)62(3)37-9-12-44(65-20-15-42(50(65)69)60-47-38-26-36(51(52,53)54)8-11-40(38)58-31-59-47)43(27-37)61-49(68)41-10-7-34(30-57-41)33-13-18-64(19-14-33)21-23-71-25-24-70-22-17-56-48(67)39-28-45(66)63(4)46(39)35-6-5-16-55-29-35/h5-8,10-11,16,26,29-33,37,39,42-44,46H,9,12-15,17-25,27-28H2,1-4H3,(H,56,67)(H,61,68)(H,58,59,60)/t37-,39+,42+,43-,44+,46-/m1/s1
InChIKeyNFGJMRMSRMVZKF-LZERTBLFSA-N
XLogP5.06
TPSA187.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.15
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide?
The IUPAC name of 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide (CID 167464369) is 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide.
What is the SMILES notation for 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide?
The canonical SMILES for 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-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)c2ccc(C3CCN(CCOCCOCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)cn2)C1.
What is the InChIKey of 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide?
The InChIKey is NFGJMRMSRMVZKF-LZERTBLFSA-N. The full InChI is InChI=1S/C51H66F3N11O6/c1-32(2)62(3)37-9-12-44(65-20-15-42(50(65)69)60-47-38-26-36(51(52,53)54)8-11-40(38)58-31-59-47)43(27-37)61-49(68)41-10-7-34(30-57-41)33-13-18-64(19-14-33)21-23-71-25-24-70-22-17-56-48(67)39-28-45(66)63(4)46(39)35-6-5-16-55-29-35/h5-8,10-11,16,26,29-33,37,39,42-44,46H,9,12-15,17-25,27-28H2,1-4H3,(H,56,67)(H,61,68)(H,58,59,60)/t37-,39+,42+,43-,44+,46-/m1/s1.
What are the key properties of 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide?
5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide has a molecular weight of 986.15 g/mol, XLogP of 5.06, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-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-2-carboxamide is sourced from PubChem (CID 167464369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).