(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H68F3N13O6S — CID 164875420

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 164875420) has the molecular formula C62H68F3N13O6S and a molecular weight of 1180.37 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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 164875420
• Molecular Formula: C62H68F3N13O6S
• Molecular Weight: 1180.37 g/mol
• Exact Mass: 1179.51
• 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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-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(OC6CCN(CC(F)F)CC6)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C62H68F3N13O6S/c1-32(2)56(61(82)77-26-42(80)20-51(77)60(81)69-50(29-79)38-11-13-39(14-12-38)58-34(4)67-31-85-58)78-27-49(73-74-78)37-7-5-35(6-8-37)30-83-57-54(53-33(3)47(63)22-48-46(53)24-68-72-48)44(36-9-10-36)21-45-55(57)70-62(71-59(45)76-25-40-19-41(76)23-66-40)84-43-15-17-75(18-16-43)28-52(64)65/h5-8,11-14,21-22,24,27,31-32,36,40-43,50-52,56,66,79-80H,9-10,15-20,23,25-26,28-30H2,1-4H3,(H,68,72)(H,69,81)/t40-,41-,42+,50-,51-,56-/m0/s1
• InChIKey: OAQODLNSSWXTAL-UQYKNXAQSA-N
• XLogP: 8.43
• TPSA: 224.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.37
LogP ≤ 5	8.43
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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164875420) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-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(OC6CCN(CC(F)F)CC6)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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OAQODLNSSWXTAL-UQYKNXAQSA-N. The full InChI is InChI=1S/C62H68F3N13O6S/c1-32(2)56(61(82)77-26-42(80)20-51(77)60(81)69-50(29-79)38-11-13-39(14-12-38)58-34(4)67-31-85-58)78-27-49(73-74-78)37-7-5-35(6-8-37)30-83-57-54(53-33(3)47(63)22-48-46(53)24-68-72-48)44(36-9-10-36)21-45-55(57)70-62(71-59(45)76-25-40-19-41(76)23-66-40)84-43-15-17-75(18-16-43)28-52(64)65/h5-8,11-14,21-22,24,27,31-32,36,40-43,50-52,56,66,79-80H,9-10,15-20,23,25-26,28-30H2,1-4H3,(H,68,72)(H,69,81)/t40-,41-,42+,50-,51-,56-/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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-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-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1180.37 g/mol, XLogP of 8.43, 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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164875420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).