(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C60H67FN12O8 — CID 178180440

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178180440) has the molecular formula C60H67FN12O8 and a molecular weight of 1103.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178180440
• Molecular Formula: C60H67FN12O8
• Molecular Weight: 1103.27 g/mol
• Exact Mass: 1102.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6c(C)noc6C)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H67FN12O8/c1-30(2)55(59(77)72-25-42(75)19-50(72)58(76)64-49(27-74)38-14-16-39(17-15-38)52-33(5)69-81-34(52)6)73-26-48(68-70-73)37-10-8-35(9-11-37)29-79-56-53(51-32(4)46(61)21-47-45(51)23-63-67-47)43(36-12-13-36)20-44-54(56)65-60(80-28-31(3)78-7)66-57(44)71-24-40-18-41(71)22-62-40/h8-11,14-17,20-21,23,26,30-31,36,40-42,49-50,55,62,74-75H,12-13,18-19,22,24-25,27-29H2,1-7H3,(H,63,67)(H,64,76)/t31-,40+,41+,42+,49-,50-,55-/m0/s1
• InChIKey: CFURPQSPLVQWGF-DQFPCGHNSA-N
• XLogP: 7.58
• TPSA: 244.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.27
LogP ≤ 5	7.58
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-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178180440) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6c(C)noc6C)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CFURPQSPLVQWGF-DQFPCGHNSA-N. The full InChI is InChI=1S/C60H67FN12O8/c1-30(2)55(59(77)72-25-42(75)19-50(72)58(76)64-49(27-74)38-14-16-39(17-15-38)52-33(5)69-81-34(52)6)73-26-48(68-70-73)37-10-8-35(9-11-37)29-79-56-53(51-32(4)46(61)21-47-45(51)23-63-67-47)43(36-12-13-36)20-44-54(56)65-60(80-28-31(3)78-7)66-57(44)71-24-40-18-41(71)22-62-40/h8-11,14-17,20-21,23,26,30-31,36,40-42,49-50,55,62,74-75H,12-13,18-19,22,24-25,27-29H2,1-7H3,(H,63,67)(H,64,76)/t31-,40+,41+,42+,49-,50-,55-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1103.27 g/mol, XLogP of 7.58, 19 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-[(1R,4R)-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)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178180440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).