(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

C35H34BrFN6O5 — CID 160610935

IUPAC(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC=CCOCc5ccc(Br)nc5CC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H34BrFN6O5/c1-20(44)33-26-10-23(25-15-38-21(2)39-16-25)9-24(14-37)34(26)42(41-33)17-32(46)43-28-12-35(13-30(35)43)19-48-8-4-3-7-47-18-22-5-6-31(36)40-27(22)11-29(28)45/h3-6,9-10,15-16,28,30H,7-8,11-14,17-19H2,1-2H3/t28-,30+,35-/m0/s1
InChIKeyRFMRUTFXOWYTLT-MZCBYVGMSA-N
MW717.60 g/mol
LogP4.91
Rot. Bonds5

About (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (PubChem CID 160610935) has the molecular formula C35H34BrFN6O5 and a molecular weight of 717.60 g/mol. Its IUPAC name is (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.

Molecular Properties

Compound Name(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
PubChem CID160610935
Molecular FormulaC35H34BrFN6O5
Molecular Weight717.60 g/mol
Exact Mass716.18
IUPAC Name(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC=CCOCc5ccc(Br)nc5CC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H34BrFN6O5/c1-20(44)33-26-10-23(25-15-38-21(2)39-16-25)9-24(14-37)34(26)42(41-33)17-32(46)43-28-12-35(13-30(35)43)19-48-8-4-3-7-47-18-22-5-6-31(36)40-27(22)11-29(28)45/h3-6,9-10,15-16,28,30H,7-8,11-14,17-19H2,1-2H3/t28-,30+,35-/m0/s1
InChIKeyRFMRUTFXOWYTLT-MZCBYVGMSA-N
XLogP4.91
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The IUPAC name of (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (CID 160610935) is (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.
What is the SMILES notation for (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The canonical SMILES for (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC=CCOCc5ccc(Br)nc5CC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The InChIKey is RFMRUTFXOWYTLT-MZCBYVGMSA-N. The full InChI is InChI=1S/C35H34BrFN6O5/c1-20(44)33-26-10-23(25-15-38-21(2)39-16-25)9-24(14-37)34(26)42(41-33)17-32(46)43-28-12-35(13-30(35)43)19-48-8-4-3-7-47-18-22-5-6-31(36)40-27(22)11-29(28)45/h3-6,9-10,15-16,28,30H,7-8,11-14,17-19H2,1-2H3/t28-,30+,35-/m0/s1.
What are the key properties of (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one has a molecular weight of 717.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is sourced from PubChem (CID 160610935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).