(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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H65F4N11O7 — CID 170955582

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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955582) has the molecular formula C61H65F4N11O7 and a molecular weight of 1140.25 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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955582
• Molecular Formula: C61H65F4N11O7
• Molecular Weight: 1140.25 g/mol
• Exact Mass: 1139.50
• 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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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(-c5ccccc5F)cc4)C(C)C)nn3)cc2)c1C(F)(F)F
• InChI: InChI=1S/C61H65F4N11O7/c1-32(2)55(59(80)75-28-41(78)24-49(75)58(79)68-48(30-77)38-16-14-35(15-17-38)43-6-4-5-7-46(43)62)76-29-47(72-73-76)37-10-8-34(9-11-37)31-82-56-51(54-52(61(63,64)65)33(3)22-50(66)69-54)44(36-12-13-36)25-45-53(56)70-60(83-42-18-20-81-21-19-42)71-57(45)74-27-39-23-40(74)26-67-39/h4-11,14-17,22,25,29,32,36,39-42,48-49,55,67,77-78H,12-13,18-21,23-24,26-28,30-31H2,1-3H3,(H2,66,69)(H,68,79)/t39-,40-,41+,48-,49-,55-/m0/s1
• InChIKey: WMQIAFKXFRFYNK-UFYYPWSYSA-N
• XLogP: 8.24
• TPSA: 228.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.25
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955582) 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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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(-c5ccccc5F)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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is WMQIAFKXFRFYNK-UFYYPWSYSA-N. The full InChI is InChI=1S/C61H65F4N11O7/c1-32(2)55(59(80)75-28-41(78)24-49(75)58(79)68-48(30-77)38-16-14-35(15-17-38)43-6-4-5-7-46(43)62)76-29-47(72-73-76)37-10-8-34(9-11-37)31-82-56-51(54-52(61(63,64)65)33(3)22-50(66)69-54)44(36-12-13-36)25-45-53(56)70-60(83-42-18-20-81-21-19-42)71-57(45)74-27-39-23-40(74)26-67-39/h4-11,14-17,22,25,29,32,36,39-42,48-49,55,67,77-78H,12-13,18-21,23-24,26-28,30-31H2,1-3H3,(H2,66,69)(H,68,79)/t39-,40-,41+,48-,49-,55-/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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1140.25 g/mol, XLogP of 8.24, 17 rotatable bonds, 5 hydrogen bond donors, and 16 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]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).