ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid

C40H51F3N6O6 — CID 175854055

About ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid

ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid (PubChem CID 175854055) has the molecular formula C40H51F3N6O6 and a molecular weight of 768.88 g/mol. Its IUPAC name is ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid.

Molecular Properties

• Compound Name: ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid
• PubChem CID: 175854055
• Molecular Formula: C40H51F3N6O6
• Molecular Weight: 768.88 g/mol
• Exact Mass: 768.38
• IUPAC Name: ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid
• SMILES: CCOC(=O)C1CCC(c2ccc(C(=O)N[C@@H]3C[C@H](N(C)C(C)C)CC[C@@H]3N3CC[C@H](Nc4ncnc5ccc(C(F)(F)F)cc45)C3=O)cc2)CC1.O=CO
• InChI: InChI=1S/C39H49F3N6O4.CH2O2/c1-5-52-38(51)27-12-8-25(9-13-27)24-6-10-26(11-7-24)36(49)46-33-21-29(47(4)23(2)3)15-17-34(33)48-19-18-32(37(48)50)45-35-30-20-28(39(40,41)42)14-16-31(30)43-22-44-35;2-1-3/h6-7,10-11,14,16,20,22-23,25,27,29,32-34H,5,8-9,12-13,15,17-19,21H2,1-4H3,(H,46,49)(H,43,44,45);1H,(H,2,3)/t25?,27?,29-,32+,33-,34+;/m1./s1
• InChIKey: CHKBMZJQBZORAN-DVRNGWHUSA-N
• XLogP: 6.26
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.88
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid?

The IUPAC name of ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid (CID 175854055) is ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid.

What is the SMILES notation for ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid?

The canonical SMILES for ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid is CCOC(=O)C1CCC(c2ccc(C(=O)N[C@@H]3C[C@H](N(C)C(C)C)CC[C@@H]3N3CC[C@H](Nc4ncnc5ccc(C(F)(F)F)cc45)C3=O)cc2)CC1.O=CO.

What is the InChIKey of ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid?

The InChIKey is CHKBMZJQBZORAN-DVRNGWHUSA-N. The full InChI is InChI=1S/C39H49F3N6O4.CH2O2/c1-5-52-38(51)27-12-8-25(9-13-27)24-6-10-26(11-7-24)36(49)46-33-21-29(47(4)23(2)3)15-17-34(33)48-19-18-32(37(48)50)45-35-30-20-28(39(40,41)42)14-16-31(30)43-22-44-35;2-1-3/h6-7,10-11,14,16,20,22-23,25,27,29,32-34H,5,8-9,12-13,15,17-19,21H2,1-4H3,(H,46,49)(H,43,44,45);1H,(H,2,3)/t25?,27?,29-,32+,33-,34+;/m1./s1.

What are the key properties of ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid?

ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid has a molecular weight of 768.88 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid is sourced from PubChem (CID 175854055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).