(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

C36H32BrF2N9O3 — CID 153306545

IUPAC(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H32BrF2N9O3/c1-20(49)32-25-13-22(23-16-40-21(2)41-17-23)6-8-27(25)47(45-32)18-31(50)48-28-14-35(15-29(35)48)19-46-12-10-24(44-46)5-3-4-11-36(38,39)26-7-9-30(37)42-33(26)43-34(28)51/h3,5-10,12-13,16-17,28-29H,4,11,14-15,18-19H2,1-2H3,(H,42,43,51)/b5-3-/t28-,29+,35-/m0/s1
InChIKeyOKAMGXJWQXIULZ-SNYTYEHXSA-N
MW756.61 g/mol
LogP5.96
Rot. Bonds4

About (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (PubChem CID 153306545) has the molecular formula C36H32BrF2N9O3 and a molecular weight of 756.61 g/mol. Its IUPAC name is (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.

Molecular Properties

Compound Name(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
PubChem CID153306545
Molecular FormulaC36H32BrF2N9O3
Molecular Weight756.61 g/mol
Exact Mass755.18
IUPAC Name(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H32BrF2N9O3/c1-20(49)32-25-13-22(23-16-40-21(2)41-17-23)6-8-27(25)47(45-32)18-31(50)48-28-14-35(15-29(35)48)19-46-12-10-24(44-46)5-3-4-11-36(38,39)26-7-9-30(37)42-33(26)43-34(28)51/h3,5-10,12-13,16-17,28-29H,4,11,14-15,18-19H2,1-2H3,(H,42,43,51)/b5-3-/t28-,29+,35-/m0/s1
InChIKeyOKAMGXJWQXIULZ-SNYTYEHXSA-N
XLogP5.96
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The IUPAC name of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (CID 153306545) is (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.
What is the SMILES notation for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The canonical SMILES for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The InChIKey is OKAMGXJWQXIULZ-SNYTYEHXSA-N. The full InChI is InChI=1S/C36H32BrF2N9O3/c1-20(49)32-25-13-22(23-16-40-21(2)41-17-23)6-8-27(25)47(45-32)18-31(50)48-28-14-35(15-29(35)48)19-46-12-10-24(44-46)5-3-4-11-36(38,39)26-7-9-30(37)42-33(26)43-34(28)51/h3,5-10,12-13,16-17,28-29H,4,11,14-15,18-19H2,1-2H3,(H,42,43,51)/b5-3-/t28-,29+,35-/m0/s1.
What are the key properties of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one has a molecular weight of 756.61 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is sourced from PubChem (CID 153306545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).