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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane

C57H64ClFN12O6S — CID 177181631

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane (PubChem CID 177181631) has the molecular formula C57H64ClFN12O6S and a molecular weight of 1099.73 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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane.

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 177181631
• Molecular Formula: C57H64ClFN12O6S
• Molecular Weight: 1099.73 g/mol
• Exact Mass: 1098.45
• 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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane
• SMILES: CCC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CN(N)/C=C(\N)c2ccc(COc3c(-c4c(C)c(F)cc5[nH]ncc45)c(Cl)c4c5c(nc(OC6CCOCC6)nc35)N3C5CNC(C5)C3CO4)cc2)cc1
• InChI: InChI=1S/C54H56ClFN12O6S.C3H8/c1-28-37(56)19-39-36(22-62-65-39)44(28)45-47(55)49-46-48(63-54(74-35-13-16-71-17-14-35)64-52(46)68-34-18-40(59-21-34)42(68)26-73-49)50(45)72-25-31-7-9-32(10-8-31)38(57)23-66(58)24-43(69)67-15-3-4-41(67)53(70)60-20-30-5-11-33(12-6-30)51-29(2)61-27-75-51;1-3-2/h5-12,19,22-23,27,34-35,40-42,59H,3-4,13-18,20-21,24-26,57-58H2,1-2H3,(H,60,70)(H,62,65);3H2,1-2H3/b38-23-
• InChIKey: IKTXOIDFBOPGTN-CNFKOBFHSA-N
• XLogP: 8.31
• TPSA: 224.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.73
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane?

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane (CID 177181631) 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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane.

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane?

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane is CCC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CN(N)/C=C(\N)c2ccc(COc3c(-c4c(C)c(F)cc5[nH]ncc45)c(Cl)c4c5c(nc(OC6CCOCC6)nc35)N3C5CNC(C5)C3CO4)cc2)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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is IKTXOIDFBOPGTN-CNFKOBFHSA-N. The full InChI is InChI=1S/C54H56ClFN12O6S.C3H8/c1-28-37(56)19-39-36(22-62-65-39)44(28)45-47(55)49-46-48(63-54(74-35-13-16-71-17-14-35)64-52(46)68-34-18-40(59-21-34)42(68)26-73-49)50(45)72-25-31-7-9-32(10-8-31)38(57)23-66(58)24-43(69)67-15-3-4-41(67)53(70)60-20-30-5-11-33(12-6-30)51-29(2)61-27-75-51;1-3-2/h5-12,19,22-23,27,34-35,40-42,59H,3-4,13-18,20-21,24-26,57-58H2,1-2H3,(H,60,70)(H,62,65);3H2,1-2H3/b38-23-;.

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane?

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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 1099.73 g/mol, XLogP of 8.31, 14 rotatable bonds, 5 hydrogen bond donors, and 16 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]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 177181631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).