(2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide

C60H64ClFN12O7 — CID 170955234

About (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955234) has the molecular formula C60H64ClFN12O7 and a molecular weight of 1119.70 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955234
• Molecular Formula: C60H64ClFN12O7
• Molecular Weight: 1119.70 g/mol
• Exact Mass: 1118.47
• IUPAC Name: (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-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(-c6cccnc6Cl)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H64ClFN12O7/c1-31(2)54(59(78)73-26-41(76)20-50(73)58(77)66-49(28-75)38-16-14-35(15-17-38)42-7-6-18-63-56(42)61)74-27-48(70-71-74)37-10-8-34(9-11-37)30-80-55-52(51-33(4)46(62)22-47-45(51)24-65-69-47)43(36-12-13-36)21-44-53(55)67-60(81-29-32(3)79-5)68-57(44)72-25-39-19-40(72)23-64-39/h6-11,14-18,21-22,24,27,31-32,36,39-41,49-50,54,64,75-76H,12-13,19-20,23,25-26,28-30H2,1-5H3,(H,65,69)(H,66,77)/t32-,39-,40-,41+,49-,50-,54-/m0/s1
• InChIKey: YRRSBVKAPVXWDR-CRDRWXHQSA-N
• XLogP: 8.02
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide (CID 170955234) is (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-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(-c6cccnc6Cl)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is YRRSBVKAPVXWDR-CRDRWXHQSA-N. The full InChI is InChI=1S/C60H64ClFN12O7/c1-31(2)54(59(78)73-26-41(76)20-50(73)58(77)66-49(28-75)38-16-14-35(15-17-38)42-7-6-18-63-56(42)61)74-27-48(70-71-74)37-10-8-34(9-11-37)30-80-55-52(51-33(4)46(62)22-47-45(51)24-65-69-47)43(36-12-13-36)21-44-53(55)67-60(81-29-32(3)79-5)68-57(44)72-25-39-19-40(72)23-64-39/h6-11,14-18,21-22,24,27,31-32,36,39-41,49-50,54,64,75-76H,12-13,19-20,23,25-26,28-30H2,1-5H3,(H,65,69)(H,66,77)/t32-,39-,40-,41+,49-,50-,54-/m0/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1119.70 g/mol, XLogP of 8.02, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-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]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).