(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-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C60H65F4N11O7 — CID 170954605

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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]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 170954605) has the molecular formula C60H65F4N11O7 and a molecular weight of 1128.24 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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]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: 170954605
• Molecular Formula: C60H65F4N11O7
• Molecular Weight: 1128.24 g/mol
• Exact Mass: 1127.50
• 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-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3nc(N)cc(C)c3C(F)(F)F)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H65F4N11O7/c1-31(2)54(58(79)74-26-41(77)22-48(74)57(78)67-47(28-76)38-18-16-35(17-19-38)42-8-6-7-9-45(42)61)75-27-46(71-72-75)37-12-10-34(11-13-37)30-81-55-50(53-51(60(62,63)64)32(3)20-49(65)68-53)43(36-14-15-36)23-44-52(55)69-59(82-29-33(4)80-5)70-56(44)73-25-39-21-40(73)24-66-39/h6-13,16-20,23,27,31,33,36,39-41,47-48,54,66,76-77H,14-15,21-22,24-26,28-30H2,1-5H3,(H2,65,68)(H,67,78)/t33-,39-,40-,41+,47-,48-,54-/m0/s1
• InChIKey: HPKQTJWSGDWXSO-RKUFQRDXSA-N
• XLogP: 8.10
• TPSA: 228.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.24
LogP ≤ 5	8.10
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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170954605) 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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3nc(N)cc(C)c3C(F)(F)F)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1.

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-[(2S)-2-methoxypropoxy]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 HPKQTJWSGDWXSO-RKUFQRDXSA-N. The full InChI is InChI=1S/C60H65F4N11O7/c1-31(2)54(58(79)74-26-41(77)22-48(74)57(78)67-47(28-76)38-18-16-35(17-19-38)42-8-6-7-9-45(42)61)75-27-46(71-72-75)37-12-10-34(11-13-37)30-81-55-50(53-51(60(62,63)64)32(3)20-49(65)68-53)43(36-14-15-36)23-44-52(55)69-59(82-29-33(4)80-5)70-56(44)73-25-39-21-40(73)24-66-39/h6-13,16-20,23,27,31,33,36,39-41,47-48,54,66,76-77H,14-15,21-22,24-26,28-30H2,1-5H3,(H2,65,68)(H,67,78)/t33-,39-,40-,41+,47-,48-,54-/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-[(2S)-2-methoxypropoxy]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-[(2S)-2-methoxypropoxy]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 1128.24 g/mol, XLogP of 8.10, 19 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-[(2S)-2-methoxypropoxy]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 170954605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).