(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

C34H33BrF2N8O5 — CID 146951338

IUPAC(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC4(CNC(=O)C(F)(F)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrF2N8O5/c1-18(46)29-23-10-20(22-13-38-19(2)39-14-22)4-6-24(23)44(43-29)15-28(47)45-25-11-33(12-26(33)45)17-40-32(49)34(36,37)8-3-9-50-16-21-5-7-27(35)41-30(21)42-31(25)48/h4-7,10,13-14,25-26H,3,8-9,11-12,15-17H2,1-2H3,(H,40,49)(H,41,42,48)/t25-,26+,33?/m0/s1
InChIKeyAIUAZGHAZKWUPD-XZFARSLJSA-N
MW751.59 g/mol
LogP4.22
Rot. Bonds4

About (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (PubChem CID 146951338) has the molecular formula C34H33BrF2N8O5 and a molecular weight of 751.59 g/mol. Its IUPAC name is (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.

Molecular Properties

Compound Name(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
PubChem CID146951338
Molecular FormulaC34H33BrF2N8O5
Molecular Weight751.59 g/mol
Exact Mass750.17
IUPAC Name(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC4(CNC(=O)C(F)(F)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrF2N8O5/c1-18(46)29-23-10-20(22-13-38-19(2)39-14-22)4-6-24(23)44(43-29)15-28(47)45-25-11-33(12-26(33)45)17-40-32(49)34(36,37)8-3-9-50-16-21-5-7-27(35)41-30(21)42-31(25)48/h4-7,10,13-14,25-26H,3,8-9,11-12,15-17H2,1-2H3,(H,40,49)(H,41,42,48)/t25-,26+,33?/m0/s1
InChIKeyAIUAZGHAZKWUPD-XZFARSLJSA-N
XLogP4.22
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The IUPAC name of (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (CID 146951338) is (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.
What is the SMILES notation for (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The canonical SMILES for (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3CC4(CNC(=O)C(F)(F)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The InChIKey is AIUAZGHAZKWUPD-XZFARSLJSA-N. The full InChI is InChI=1S/C34H33BrF2N8O5/c1-18(46)29-23-10-20(22-13-38-19(2)39-14-22)4-6-24(23)44(43-29)15-28(47)45-25-11-33(12-26(33)45)17-40-32(49)34(36,37)8-3-9-50-16-21-5-7-27(35)41-30(21)42-31(25)48/h4-7,10,13-14,25-26H,3,8-9,11-12,15-17H2,1-2H3,(H,40,49)(H,41,42,48)/t25-,26+,33?/m0/s1.
What are the key properties of (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
(19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione has a molecular weight of 751.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is sourced from PubChem (CID 146951338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).