1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol

C60H72ClFN12O7S — CID 177181710

About 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol

1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol (PubChem CID 177181710) has the molecular formula C60H72ClFN12O7S and a molecular weight of 1159.83 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol
• PubChem CID: 177181710
• Molecular Formula: C60H72ClFN12O7S
• Molecular Weight: 1159.83 g/mol
• Exact Mass: 1158.50
• IUPAC Name: 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol
• SMILES: CN.Cc1c(F)cc2[nH]ncc2c1-c1c(Cl)c2c3c(nc(OC4CCOCC4)nc3c1OCc1ccc(/C(N)=C/N(N)C(C(=O)N3CCCC3C=O)C(C)C)cc1)N1C3CNC(C3)C1CO2.Cc1ncsc1-c1ccc(CC(C)O)cc1
• InChI: InChI=1S/C46H52ClFN10O6.C13H15NOS.CH5N/c1-23(2)41(45(60)56-12-4-5-27(56)20-59)57(50)19-32(49)26-8-6-25(7-9-26)21-62-43-37(36-24(3)31(48)16-33-30(36)18-52-55-33)39(47)42-38-40(43)53-46(64-29-10-13-61-14-11-29)54-44(38)58-28-15-34(51-17-28)35(58)22-63-42;1-9(15)7-11-3-5-12(6-4-11)13-10(2)14-8-16-13;1-2/h6-9,16,18-20,23,27-29,34-35,41,51H,4-5,10-15,17,21-22,49-50H2,1-3H3,(H,52,55);3-6,8-9,15H,7H2,1-2H3;2H2,1H3/b32-19-
• InChIKey: RMZABBQKGRNFMJ-RRCMBHHWSA-N
• XLogP: 7.99
• TPSA: 258.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.83
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol?

The IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol (CID 177181710) is 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol.

What is the SMILES notation for 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol?

The canonical SMILES for 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol is CN.Cc1c(F)cc2[nH]ncc2c1-c1c(Cl)c2c3c(nc(OC4CCOCC4)nc3c1OCc1ccc(/C(N)=C/N(N)C(C(=O)N3CCCC3C=O)C(C)C)cc1)N1C3CNC(C3)C1CO2.Cc1ncsc1-c1ccc(CC(C)O)cc1.

What is the InChIKey of 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol?

The InChIKey is RMZABBQKGRNFMJ-RRCMBHHWSA-N. The full InChI is InChI=1S/C46H52ClFN10O6.C13H15NOS.CH5N/c1-23(2)41(45(60)56-12-4-5-27(56)20-59)57(50)19-32(49)26-8-6-25(7-9-26)21-62-43-37(36-24(3)31(48)16-33-30(36)18-52-55-33)39(47)42-38-40(43)53-46(64-29-10-13-61-14-11-29)54-44(38)58-28-15-34(51-17-28)35(58)22-63-42;1-9(15)7-11-3-5-12(6-4-11)13-10(2)14-8-16-13;1-2/h6-9,16,18-20,23,27-29,34-35,41,51H,4-5,10-15,17,21-22,49-50H2,1-3H3,(H,52,55);3-6,8-9,15H,7H2,1-2H3;2H2,1H3/b32-19-;;.

What are the key properties of 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol?

1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol has a molecular weight of 1159.83 g/mol, XLogP of 7.99, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;methanamine;1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ol is sourced from PubChem (CID 177181710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).