(2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H62ClFN12O7 — CID 170954607

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954607) has the molecular formula C58H62ClFN12O7 and a molecular weight of 1093.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954607
• Molecular Formula: C58H62ClFN12O7
• Molecular Weight: 1093.66 g/mol
• Exact Mass: 1092.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(Cl)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6cccnc6C)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C58H62ClFN12O7/c1-30(2)53(57(76)71-25-40(74)19-49(71)56(75)64-48(27-73)37-15-13-35(14-16-37)41-8-7-17-61-33(41)5)72-26-47(68-69-72)36-11-9-34(10-12-36)29-78-54-51(50-32(4)45(60)21-46-43(50)23-63-67-46)44(59)20-42-52(54)65-58(79-28-31(3)77-6)66-55(42)70-24-38-18-39(70)22-62-38/h7-17,20-21,23,26,30-31,38-40,48-49,53,62,73-74H,18-19,22,24-25,27-29H2,1-6H3,(H,63,67)(H,64,75)/t31-,38-,39-,40+,48-,49-,53-/m0/s1
• InChIKey: ZWINRLUIQDCOOI-LZCPVNJBSA-N
• XLogP: 7.45
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.66
LogP ≤ 5	7.45
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-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954607) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(Cl)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6cccnc6C)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZWINRLUIQDCOOI-LZCPVNJBSA-N. The full InChI is InChI=1S/C58H62ClFN12O7/c1-30(2)53(57(76)71-25-40(74)19-49(71)56(75)64-48(27-73)37-15-13-35(14-16-37)41-8-7-17-61-33(41)5)72-26-47(68-69-72)36-11-9-34(10-12-36)29-78-54-51(50-32(4)45(60)21-46-43(50)23-63-67-46)44(59)20-42-52(54)65-58(79-28-31(3)77-6)66-55(42)70-24-38-18-39(70)22-62-38/h7-17,20-21,23,26,30-31,38-40,48-49,53,62,73-74H,18-19,22,24-25,27-29H2,1-6H3,(H,63,67)(H,64,75)/t31-,38-,39-,40+,48-,49-,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1093.66 g/mol, XLogP of 7.45, 18 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-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).