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

C54H77F3N12O4 — CID 167464292

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

1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide (PubChem CID 167464292) has the molecular formula C54H77F3N12O4 and a molecular weight of 1015.28 g/mol. Its IUPAC name is 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide
• PubChem CID: 167464292
• Molecular Formula: C54H77F3N12O4
• Molecular Weight: 1015.28 g/mol
• Exact Mass: 1014.61
• IUPAC Name: 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCN(C3CCN(C4CCN(CCCCNC(=O)[C@H]5CC(=O)N(C)[C@@H]5c5cccnc5)CC4)CC3)CC2)C1
• InChI: InChI=1S/C54H77F3N12O4/c1-35(2)64(3)41-10-12-47(69-29-19-45(53(69)73)62-50-42-30-38(54(55,56)57)9-11-44(42)60-34-61-50)46(31-41)63-51(71)36-13-25-67(26-14-36)40-17-27-68(28-18-40)39-15-23-66(24-16-39)22-6-5-21-59-52(72)43-32-48(70)65(4)49(43)37-8-7-20-58-33-37/h7-9,11,20,30,33-36,39-41,43,45-47,49H,5-6,10,12-19,21-29,31-32H2,1-4H3,(H,59,72)(H,63,71)(H,60,61,62)/t41-,43+,45+,46-,47?,49-/m1/s1
• InChIKey: WYFPCKZTMXULTR-PXPFCVTDSA-N
• XLogP: 5.56
• TPSA: 162.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.28
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide?

The IUPAC name of 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide (CID 167464292) is 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide is CC(C)N(C)[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCN(C3CCN(C4CCN(CCCCNC(=O)[C@H]5CC(=O)N(C)[C@@H]5c5cccnc5)CC4)CC3)CC2)C1.

What is the InChIKey of 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide?

The InChIKey is WYFPCKZTMXULTR-PXPFCVTDSA-N. The full InChI is InChI=1S/C54H77F3N12O4/c1-35(2)64(3)41-10-12-47(69-29-19-45(53(69)73)62-50-42-30-38(54(55,56)57)9-11-44(42)60-34-61-50)46(31-41)63-51(71)36-13-25-67(26-14-36)40-17-27-68(28-18-40)39-15-23-66(24-16-39)22-6-5-21-59-52(72)43-32-48(70)65(4)49(43)37-8-7-20-58-33-37/h7-9,11,20,30,33-36,39-41,43,45-47,49H,5-6,10,12-19,21-29,31-32H2,1-4H3,(H,59,72)(H,63,71)(H,60,61,62)/t41-,43+,45+,46-,47?,49-/m1/s1.

What are the key properties of 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide?

1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide has a molecular weight of 1015.28 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]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]piperidine-4-carboxamide is sourced from PubChem (CID 167464292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).