(2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C59H64F3N13O7 — CID 170955830

About (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955830) has the molecular formula C59H64F3N13O7 and a molecular weight of 1124.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955830
• Molecular Formula: C59H64F3N13O7
• Molecular Weight: 1124.24 g/mol
• Exact Mass: 1123.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(N)nc(-c2c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC4CCOCC4)nc3c2OCc2ccc(-c3cn([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](CO)c4ccc(-c5ccnnc5)cc4)C(C)C)nn3)cc2)c1C(F)(F)F
• InChI: InChI=1S/C59H64F3N13O7/c1-31(2)53(57(79)74-27-41(77)22-47(74)56(78)67-46(29-76)37-12-8-34(9-13-37)38-14-17-65-66-24-38)75-28-45(71-72-75)36-6-4-33(5-7-36)30-81-54-49(52-50(59(60,61)62)32(3)20-48(63)68-52)43(35-10-11-35)23-44-51(54)69-58(82-42-15-18-80-19-16-42)70-55(44)73-26-39-21-40(73)25-64-39/h4-9,12-14,17,20,23-24,28,31,35,39-42,46-47,53,64,76-77H,10-11,15-16,18-19,21-22,25-27,29-30H2,1-3H3,(H2,63,68)(H,67,78)/t39-,40-,41+,46-,47-,53-/m0/s1
• InChIKey: RXANUZMJANIYMF-SCQUOINSSA-N
• XLogP: 6.89
• TPSA: 254.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.24
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170955830) is (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1cc(N)nc(-c2c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC4CCOCC4)nc3c2OCc2ccc(-c3cn([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](CO)c4ccc(-c5ccnnc5)cc4)C(C)C)nn3)cc2)c1C(F)(F)F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RXANUZMJANIYMF-SCQUOINSSA-N. The full InChI is InChI=1S/C59H64F3N13O7/c1-31(2)53(57(79)74-27-41(77)22-47(74)56(78)67-46(29-76)37-12-8-34(9-13-37)38-14-17-65-66-24-38)75-28-45(71-72-75)36-6-4-33(5-7-36)30-81-54-49(52-50(59(60,61)62)32(3)20-48(63)68-52)43(35-10-11-35)23-44-51(54)69-58(82-42-15-18-80-19-16-42)70-55(44)73-26-39-21-40(73)25-64-39/h4-9,12-14,17,20,23-24,28,31,35,39-42,46-47,53,64,76-77H,10-11,15-16,18-19,21-22,25-27,29-30H2,1-3H3,(H2,63,68)(H,67,78)/t39-,40-,41+,46-,47-,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1124.24 g/mol, XLogP of 6.89, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).