(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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C61H64ClFN12O7 — CID 170955962

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-(oxan-4-yloxy)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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955962) has the molecular formula C61H64ClFN12O7 and a molecular weight of 1131.71 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-(oxan-4-yloxy)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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955962
• Molecular Formula: C61H64ClFN12O7
• Molecular Weight: 1131.71 g/mol
• Exact Mass: 1130.47
• 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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4cccnc4Cl)cc3)C(C)C)nn2)cc1
• InChI: InChI=1S/C61H64ClFN12O7/c1-32(2)55(60(79)74-28-41(77)22-51(74)59(78)67-50(30-76)38-14-12-35(13-15-38)43-5-4-18-64-57(43)62)75-29-49(71-72-75)37-8-6-34(7-9-37)31-81-56-53(52-33(3)47(63)24-48-46(52)26-66-70-48)44(36-10-11-36)23-45-54(56)68-61(82-42-16-19-80-20-17-42)69-58(45)73-27-39-21-40(73)25-65-39/h4-9,12-15,18,23-24,26,29,32,36,39-42,50-51,55,65,76-77H,10-11,16-17,19-22,25,27-28,30-31H2,1-3H3,(H,66,70)(H,67,78)/t39-,40-,41+,50-,51-,55-/m0/s1
• InChIKey: PCAYBFWLLXHODC-DGZGIXISSA-N
• XLogP: 8.17
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.71
LogP ≤ 5	8.17
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-(oxan-4-yloxy)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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955962) 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-(oxan-4-yloxy)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-(oxan-4-yloxy)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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4cccnc4Cl)cc3)C(C)C)nn2)cc1.

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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PCAYBFWLLXHODC-DGZGIXISSA-N. The full InChI is InChI=1S/C61H64ClFN12O7/c1-32(2)55(60(79)74-28-41(77)22-51(74)59(78)67-50(30-76)38-14-12-35(13-15-38)43-5-4-18-64-57(43)62)75-29-49(71-72-75)37-8-6-34(7-9-37)31-81-56-53(52-33(3)47(63)24-48-46(52)26-66-70-48)44(36-10-11-36)23-45-54(56)68-61(82-42-16-19-80-20-17-42)69-58(45)73-27-39-21-40(73)25-65-39/h4-9,12-15,18,23-24,26,29,32,36,39-42,50-51,55,65,76-77H,10-11,16-17,19-22,25,27-28,30-31H2,1-3H3,(H,66,70)(H,67,78)/t39-,40-,41+,50-,51-,55-/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-(oxan-4-yloxy)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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1131.71 g/mol, XLogP of 8.17, 17 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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).