1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;propane

C59H74ClFN12O7S — CID 177181708

About 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;propane

1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;propane (PubChem CID 177181708) has the molecular formula C59H74ClFN12O7S and a molecular weight of 1149.84 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-(1-methoxypropan-2-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;ethane;methanol;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-(1-methoxypropan-2-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;ethane;methanol;propane
• PubChem CID: 177181708
• Molecular Formula: C59H74ClFN12O7S
• Molecular Weight: 1149.84 g/mol
• Exact Mass: 1148.52
• IUPAC Name: 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;propane
• SMILES: CC.CCC.CO.COCC(C)Oc1nc2c3c(c(Cl)c(-c4c(C)c(F)cc5[nH]ncc45)c(OCc4ccc(/C(N)=C/N(N)CC(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)cc4)c3n1)OCC1C3CC(CN3)N21
• InChI: InChI=1S/C53H56ClFN12O6S.C3H8.C2H6.CH4O/c1-27(23-70-4)73-53-62-47-45-48(72-25-41-39-16-34(19-58-39)67(41)51(45)63-53)46(54)44(43-28(2)36(55)17-38-35(43)20-61-64-38)49(47)71-24-31-9-11-32(12-10-31)37(56)21-65(57)22-42(68)66-15-5-6-40(66)52(69)59-18-30-7-13-33(14-8-30)50-29(3)60-26-74-50;1-3-2;2*1-2/h7-14,17,20-21,26-27,34,39-41,58H,5-6,15-16,18-19,22-25,56-57H2,1-4H3,(H,59,69)(H,61,64);3H2,1-2H3;1-2H3;2H,1H3/b37-21-
• InChIKey: QPDVZCQLZQOPBC-RHBUAJTBSA-N
• XLogP: 8.80
• TPSA: 244.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.84
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(1-methoxypropan-2-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;ethane;methanol;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-(1-methoxypropan-2-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;ethane;methanol;propane (CID 177181708) is 1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;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-(1-methoxypropan-2-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;ethane;methanol;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-(1-methoxypropan-2-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;ethane;methanol;propane is CC.CCC.CO.COCC(C)Oc1nc2c3c(c(Cl)c(-c4c(C)c(F)cc5[nH]ncc45)c(OCc4ccc(/C(N)=C/N(N)CC(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)cc4)c3n1)OCC1C3CC(CN3)N21.

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-(1-methoxypropan-2-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;ethane;methanol;propane?

The InChIKey is QPDVZCQLZQOPBC-RHBUAJTBSA-N. The full InChI is InChI=1S/C53H56ClFN12O6S.C3H8.C2H6.CH4O/c1-27(23-70-4)73-53-62-47-45-48(72-25-41-39-16-34(19-58-39)67(41)51(45)63-53)46(54)44(43-28(2)36(55)17-38-35(43)20-61-64-38)49(47)71-24-31-9-11-32(12-10-31)37(56)21-65(57)22-42(68)66-15-5-6-40(66)52(69)59-18-30-7-13-33(14-8-30)50-29(3)60-26-74-50;1-3-2;2*1-2/h7-14,17,20-21,26-27,34,39-41,58H,5-6,15-16,18-19,22-25,56-57H2,1-4H3,(H,59,69)(H,61,64);3H2,1-2H3;1-2H3;2H,1H3/b37-21-;;;.

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-(1-methoxypropan-2-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;ethane;methanol;propane?

1-[2-[amino-[(Z)-2-amino-2-[4-[[11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(1-methoxypropan-2-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;ethane;methanol;propane has a molecular weight of 1149.84 g/mol, XLogP of 8.80, 16 rotatable bonds, 6 hydrogen bond donors, and 17 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-(1-methoxypropan-2-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;ethane;methanol;propane is sourced from PubChem (CID 177181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).