(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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C57H60ClFN12O7 — CID 170954774

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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954774) has the molecular formula C57H60ClFN12O7 and a molecular weight of 1079.63 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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954774
• Molecular Formula: C57H60ClFN12O7
• Molecular Weight: 1079.63 g/mol
• Exact Mass: 1078.44
• 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-pyridin-2-ylphenyl)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(-c6ccccn6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C57H60ClFN12O7/c1-30(2)52(56(75)70-25-39(73)19-48(70)55(74)63-47(27-72)36-15-13-34(14-16-36)44-8-6-7-17-60-44)71-26-46(67-68-71)35-11-9-33(10-12-35)29-77-53-50(49-32(4)43(59)21-45-41(49)23-62-66-45)42(58)20-40-51(53)64-57(78-28-31(3)76-5)65-54(40)69-24-37-18-38(69)22-61-37/h6-17,20-21,23,26,30-31,37-39,47-48,52,61,72-73H,18-19,22,24-25,27-29H2,1-5H3,(H,62,66)(H,63,74)/t31-,37-,38-,39+,47-,48-,52-/m0/s1
• InChIKey: IODRVMBICXHLAR-ZOGVHABXSA-N
• XLogP: 7.15
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.63
LogP ≤ 5	7.15
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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170954774) 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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)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(-c6ccccn6)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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is IODRVMBICXHLAR-ZOGVHABXSA-N. The full InChI is InChI=1S/C57H60ClFN12O7/c1-30(2)52(56(75)70-25-39(73)19-48(70)55(74)63-47(27-72)36-15-13-34(14-16-36)44-8-6-7-17-60-44)71-26-46(67-68-71)35-11-9-33(10-12-35)29-77-53-50(49-32(4)43(59)21-45-41(49)23-62-66-45)42(58)20-40-51(53)64-57(78-28-31(3)76-5)65-54(40)69-24-37-18-38(69)22-61-37/h6-17,20-21,23,26,30-31,37-39,47-48,52,61,72-73H,18-19,22,24-25,27-29H2,1-5H3,(H,62,66)(H,63,74)/t31-,37-,38-,39+,47-,48-,52-/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-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.63 g/mol, XLogP of 7.15, 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-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).