(2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C58H60ClF4N13O6 — CID 170955808

About (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 170955808) has the molecular formula C58H60ClF4N13O6 and a molecular weight of 1146.65 g/mol. Its IUPAC name is (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955808
• Molecular Formula: C58H60ClF4N13O6
• Molecular Weight: 1146.65 g/mol
• Exact Mass: 1145.44
• IUPAC Name: (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(/C=N/[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CO)c2ccc(-c3cncnc3Cl)cc2)C(C)C)=N/N)cc1
• InChI: InChI=1S/C58H60ClF4N13O6/c1-30(2)50(56(79)75-16-4-5-47(75)55(78)70-46(27-77)35-12-10-33(11-13-35)40-23-65-29-68-53(40)59)67-25-45(73-64)34-8-6-32(7-9-34)28-81-52-49(48-31(3)43(60)21-44-41(48)24-69-74-44)42(58(61,62)63)20-39-51(52)71-57(82-38-14-17-80-18-15-38)72-54(39)76-26-36-19-37(76)22-66-36/h6-13,20-21,23-25,29-30,36-38,46-47,50,66,77H,4-5,14-19,22,26-28,64H2,1-3H3,(H,69,74)(H,70,78)/b67-25+,73-45+/t36-,37-,46?,47-,50-/m0/s1
• InChIKey: ZKYLBRNQLQNUAD-HBTRAQIOSA-N
• XLogP: 8.04
• TPSA: 243.58 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	1146.65
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 170955808) is (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(/C=N/[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CO)c2ccc(-c3cncnc3Cl)cc2)C(C)C)=N/N)cc1.

What is the InChIKey of (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZKYLBRNQLQNUAD-HBTRAQIOSA-N. The full InChI is InChI=1S/C58H60ClF4N13O6/c1-30(2)50(56(79)75-16-4-5-47(75)55(78)70-46(27-77)35-12-10-33(11-13-35)40-23-65-29-68-53(40)59)67-25-45(73-64)34-8-6-32(7-9-34)28-81-52-49(48-31(3)43(60)21-44-41(48)24-69-74-44)42(58(61,62)63)20-39-51(52)71-57(82-38-14-17-80-18-15-38)72-54(39)76-26-36-19-37(76)22-66-36/h6-13,20-21,23-25,29-30,36-38,46-47,50,66,77H,4-5,14-19,22,26-28,64H2,1-3H3,(H,69,74)(H,70,78)/b67-25+,73-45+/t36-,37-,46?,47-,50-/m0/s1.

What are the key properties of (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1146.65 g/mol, XLogP of 8.04, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[4-(4-chloropyrimidin-5-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[(2Z)-2-[4-[[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)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).