(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

C36H39BrFN7O4 — CID 156566770

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCCCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrFN7O4/c1-21(46)32-27-13-24(26-17-39-22(2)40-18-26)12-25(16-38)33(27)44(43-32)19-31(47)45-28-14-36(15-29(36)45)10-6-4-3-5-7-11-49-20-23-8-9-30(37)41-34(23)42-35(28)48/h8-9,12-13,17-18,28-29H,3-7,10-11,14-16,19-20H2,1-2H3,(H,41,42,48)/t28-,29+,36-/m0/s1
InChIKeyPSJJQCMDXJUMSB-WEPHICOPSA-N
MW732.66 g/mol
LogP6.50
Rot. Bonds5

About (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (PubChem CID 156566770) has the molecular formula C36H39BrFN7O4 and a molecular weight of 732.66 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one.

Molecular Properties

Compound Name(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
PubChem CID156566770
Molecular FormulaC36H39BrFN7O4
Molecular Weight732.66 g/mol
Exact Mass731.22
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCCCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrFN7O4/c1-21(46)32-27-13-24(26-17-39-22(2)40-18-26)12-25(16-38)33(27)44(43-32)19-31(47)45-28-14-36(15-29(36)45)10-6-4-3-5-7-11-49-20-23-8-9-30(37)41-34(23)42-35(28)48/h8-9,12-13,17-18,28-29H,3-7,10-11,14-16,19-20H2,1-2H3,(H,41,42,48)/t28-,29+,36-/m0/s1
InChIKeyPSJJQCMDXJUMSB-WEPHICOPSA-N
XLogP6.50
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (CID 156566770) is (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one.
What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCCCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
The InChIKey is PSJJQCMDXJUMSB-WEPHICOPSA-N. The full InChI is InChI=1S/C36H39BrFN7O4/c1-21(46)32-27-13-24(26-17-39-22(2)40-18-26)12-25(16-38)33(27)44(43-32)19-31(47)45-28-14-36(15-29(36)45)10-6-4-3-5-7-11-49-20-23-8-9-30(37)41-34(23)42-35(28)48/h8-9,12-13,17-18,28-29H,3-7,10-11,14-16,19-20H2,1-2H3,(H,41,42,48)/t28-,29+,36-/m0/s1.
What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
(1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one has a molecular weight of 732.66 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S,21R)-20-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one is sourced from PubChem (CID 156566770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).