(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

C34H33BrFN7O5 — CID 162678202

IUPAC(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[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(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrFN7O5/c1-19(44)30-25-10-22(24-14-37-20(2)38-15-24)9-23(13-36)31(25)42(41-30)16-29(45)43-26-11-34(12-27(34)43)18-48-8-4-3-7-47-17-21-5-6-28(35)39-32(21)40-33(26)46/h3-6,9-10,14-15,26-27H,7-8,11-13,16-18H2,1-2H3,(H,39,40,46)/b4-3-/t26-,27+,34-/m0/s1
InChIKeyXYDNTNQEEXUKMV-YYUJGZRUSA-N
MW718.58 g/mol
LogP4.73
Rot. Bonds5

About (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (PubChem CID 162678202) has the molecular formula C34H33BrFN7O5 and a molecular weight of 718.58 g/mol. Its IUPAC name is (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.

Molecular Properties

Compound Name(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
PubChem CID162678202
Molecular FormulaC34H33BrFN7O5
Molecular Weight718.58 g/mol
Exact Mass717.17
IUPAC Name(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[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(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrFN7O5/c1-19(44)30-25-10-22(24-14-37-20(2)38-15-24)9-23(13-36)31(25)42(41-30)16-29(45)43-26-11-34(12-27(34)43)18-48-8-4-3-7-47-17-21-5-6-28(35)39-32(21)40-33(26)46/h3-6,9-10,14-15,26-27H,7-8,11-13,16-18H2,1-2H3,(H,39,40,46)/b4-3-/t26-,27+,34-/m0/s1
InChIKeyXYDNTNQEEXUKMV-YYUJGZRUSA-N
XLogP4.73
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
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,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one with MolForge

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Related Compounds

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CID 118323590
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CID 126642840
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322902
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((4-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322903
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((2-methoxypyrimidin-5-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322907
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-methylpyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322927
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322956
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-(trifluoromethyl)pyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322961
(2S,4R)-1-(2-(3-acetyl-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322979
US9796741, cmp No. 5
CID 118323584
US9796741, cmp No. 101
CID 118323747
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796772

Frequently Asked Questions

What is the IUPAC name of (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The IUPAC name of (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (CID 162678202) is (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.
What is the SMILES notation for (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The canonical SMILES for (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[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(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The InChIKey is XYDNTNQEEXUKMV-YYUJGZRUSA-N. The full InChI is InChI=1S/C34H33BrFN7O5/c1-19(44)30-25-10-22(24-14-37-20(2)38-15-24)9-23(13-36)31(25)42(41-30)16-29(45)43-26-11-34(12-27(34)43)18-48-8-4-3-7-47-17-21-5-6-28(35)39-32(21)40-33(26)46/h3-6,9-10,14-15,26-27H,7-8,11-13,16-18H2,1-2H3,(H,39,40,46)/b4-3-/t26-,27+,34-/m0/s1.
What are the key properties of (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
(1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one has a molecular weight of 718.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is sourced from PubChem (CID 162678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).