(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide

C62H71FN12O6 — CID 170955225

About (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955225) has the molecular formula C62H71FN12O6 and a molecular weight of 1099.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955225
• Molecular Formula: C62H71FN12O6
• Molecular Weight: 1099.33 g/mol
• Exact Mass: 1098.56
• IUPAC Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C5=CCC(C)(c6cccnc6C)C=C5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C62H71FN12O6/c1-34(2)56(60(78)73-23-9-11-52(73)59(77)67-51(31-76)41-18-20-62(6,21-19-41)47-10-8-22-64-37(47)5)75-30-50(71-72-75)40-14-12-38(13-15-40)33-80-57-54(53-36(4)48(63)26-49-46(53)28-66-70-49)44(39-16-17-39)25-45-55(57)68-61(81-32-35(3)79-7)69-58(45)74-29-42-24-43(74)27-65-42/h8,10,12-15,18-20,22,25-26,28,30,34-35,39,42-43,51-52,56,65,76H,9,11,16-17,21,23-24,27,29,31-33H2,1-7H3,(H,66,70)(H,67,77)/t35-,42-,43-,51-,52-,56-,62?/m0/s1
• InChIKey: ZPRRAEZDFWWZMC-IENKMRNASA-N
• XLogP: 8.51
• TPSA: 210.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.33
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide (CID 170955225) is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C5=CCC(C)(c6cccnc6C)C=C5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPRRAEZDFWWZMC-IENKMRNASA-N. The full InChI is InChI=1S/C62H71FN12O6/c1-34(2)56(60(78)73-23-9-11-52(73)59(77)67-51(31-76)41-18-20-62(6,21-19-41)47-10-8-22-64-37(47)5)75-30-50(71-72-75)40-14-12-38(13-15-40)33-80-57-54(53-36(4)48(63)26-49-46(53)28-66-70-49)44(39-16-17-39)25-45-55(57)68-61(81-32-35(3)79-7)69-58(45)74-29-42-24-43(74)27-65-42/h8,10,12-15,18-20,22,25-26,28,30,34-35,39,42-43,51-52,56,65,76H,9,11,16-17,21,23-24,27,29,31-33H2,1-7H3,(H,66,70)(H,67,77)/t35-,42-,43-,51-,52-,56-,62?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1099.33 g/mol, XLogP of 8.51, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]-N-[(1R)-2-hydroxy-1-[4-methyl-4-(2-methyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).