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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H64FIN12O7 — CID 170954841

About 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954841) has the molecular formula C60H64FIN12O7 and a molecular weight of 1211.15 g/mol. Its IUPAC name is 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954841
• Molecular Formula: C60H64FIN12O7
• Molecular Weight: 1211.15 g/mol
• Exact Mass: 1210.40
• IUPAC Name: 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ncccc1-c1ccc([C@H](CO)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC[C@H](I)OC)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C60H64FIN12O7/c1-32(2)54(59(77)72-21-7-9-49(72)57(76)66-48(29-75)38-18-16-35(17-19-38)41-8-6-20-63-58(41)79-5)74-28-47(70-71-74)37-12-10-34(11-13-37)30-80-55-52(51-33(3)45(61)24-46-44(51)26-65-69-46)42(36-14-15-36)23-43-53(55)67-60(81-31-50(62)78-4)68-56(43)73-27-39-22-40(73)25-64-39/h6,8,10-13,16-20,23-24,26,28,32,36,39-40,48-50,54,64,75H,7,9,14-15,21-22,25,27,29-31H2,1-5H3,(H,65,69)(H,66,76)/t39-,40-,48-,49?,50+,54-/m0/s1
• InChIKey: FQBPYAAZNRHIST-NNJMMVACSA-N
• XLogP: 8.78
• TPSA: 219.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.15
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954841) is 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ncccc1-c1ccc([C@H](CO)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC[C@H](I)OC)nc45)cc3)nn2)cc1.

What is the InChIKey of 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FQBPYAAZNRHIST-NNJMMVACSA-N. The full InChI is InChI=1S/C60H64FIN12O7/c1-32(2)54(59(77)72-21-7-9-49(72)57(76)66-48(29-75)38-18-16-35(17-19-38)41-8-6-20-63-58(41)79-5)74-28-47(70-71-74)37-12-10-34(11-13-37)30-80-55-52(51-33(3)45(61)24-46-44(51)26-65-69-46)42(36-14-15-36)23-43-53(55)67-60(81-31-50(62)78-4)68-56(43)73-27-39-22-40(73)25-64-39/h6,8,10-13,16-20,23-24,26,28,32,36,39-40,48-50,54,64,75H,7,9,14-15,21-22,25,27,29-31H2,1-5H3,(H,65,69)(H,66,76)/t39-,40-,48-,49?,50+,54-/m0/s1.

What are the key properties of 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1211.15 g/mol, XLogP of 8.78, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).