(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C60H66F3N13O7 — CID 178180465

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178180465) has the molecular formula C60H66F3N13O7 and a molecular weight of 1138.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178180465
• Molecular Formula: C60H66F3N13O7
• Molecular Weight: 1138.27 g/mol
• Exact Mass: 1137.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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(COC)C(F)F)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C60H66F3N13O7/c1-6-75-48(17-18-66-75)37-15-13-36(14-16-37)47(28-77)67-58(79)49-20-40(78)26-74(49)59(80)54(31(2)3)76-27-46(71-72-76)35-9-7-33(8-10-35)29-82-55-52(51-32(4)44(61)22-45-43(51)24-65-70-45)41(34-11-12-34)21-42-53(55)68-60(83-50(30-81-5)56(62)63)69-57(42)73-25-38-19-39(73)23-64-38/h7-10,13-18,21-22,24,27,31,34,38-40,47,49-50,54,56,64,77-78H,6,11-12,19-20,23,25-26,28-30H2,1-5H3,(H,65,70)(H,67,79)/t38-,39-,40+,47-,49-,50?,54-/m0/s1
• InChIKey: OCOHDFCAOZAXIQ-DGIQPTJZSA-N
• XLogP: 7.44
• TPSA: 235.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.27
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178180465) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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(COC)C(F)F)nc45)cc3)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OCOHDFCAOZAXIQ-DGIQPTJZSA-N. The full InChI is InChI=1S/C60H66F3N13O7/c1-6-75-48(17-18-66-75)37-15-13-36(14-16-37)47(28-77)67-58(79)49-20-40(78)26-74(49)59(80)54(31(2)3)76-27-46(71-72-76)35-9-7-33(8-10-35)29-82-55-52(51-32(4)44(61)22-45-43(51)24-65-70-45)41(34-11-12-34)21-42-53(55)68-60(83-50(30-81-5)56(62)63)69-57(42)73-25-38-19-39(73)23-64-38/h7-10,13-18,21-22,24,27,31,34,38-40,47,49-50,54,56,64,77-78H,6,11-12,19-20,23,25-26,28-30H2,1-5H3,(H,65,70)(H,67,79)/t38-,39-,40+,47-,49-,50?,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1138.27 g/mol, XLogP of 7.44, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1,1-difluoro-3-methoxypropan-2-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178180465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).