(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione

C35H35BrF2N8O5 — CID 152834427

IUPAC(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrF2N8O5/c1-19(47)30-24-11-21(23-14-39-20(2)40-15-23)5-7-25(24)45(44-30)16-29(48)46-26-12-34(13-27(34)46)18-41-33(50)35(37,38)9-3-4-10-51-17-22-6-8-28(36)42-31(22)43-32(26)49/h5-8,11,14-15,26-27H,3-4,9-10,12-13,16-18H2,1-2H3,(H,41,50)(H,42,43,49)/t26-,27+,34-/m0/s1
InChIKeySXAXAIBKBMVQQD-MZXMJASYSA-N
MW765.62 g/mol
LogP4.61
Rot. Bonds4

About (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione (PubChem CID 152834427) has the molecular formula C35H35BrF2N8O5 and a molecular weight of 765.62 g/mol. Its IUPAC name is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione.

Molecular Properties

Compound Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
PubChem CID152834427
Molecular FormulaC35H35BrF2N8O5
Molecular Weight765.62 g/mol
Exact Mass764.19
IUPAC Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrF2N8O5/c1-19(47)30-24-11-21(23-14-39-20(2)40-15-23)5-7-25(24)45(44-30)16-29(48)46-26-12-34(13-27(34)46)18-41-33(50)35(37,38)9-3-4-10-51-17-22-6-8-28(36)42-31(22)43-32(26)49/h5-8,11,14-15,26-27H,3-4,9-10,12-13,16-18H2,1-2H3,(H,41,50)(H,42,43,49)/t26-,27+,34-/m0/s1
InChIKeySXAXAIBKBMVQQD-MZXMJASYSA-N
XLogP4.61
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione (CID 152834427) is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione.
What is the SMILES notation for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The canonical SMILES for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The InChIKey is SXAXAIBKBMVQQD-MZXMJASYSA-N. The full InChI is InChI=1S/C35H35BrF2N8O5/c1-19(47)30-24-11-21(23-14-39-20(2)40-15-23)5-7-25(24)45(44-30)16-29(48)46-26-12-34(13-27(34)46)18-41-33(50)35(37,38)9-3-4-10-51-17-22-6-8-28(36)42-31(22)43-32(26)49/h5-8,11,14-15,26-27H,3-4,9-10,12-13,16-18H2,1-2H3,(H,41,50)(H,42,43,49)/t26-,27+,34-/m0/s1.
What are the key properties of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione has a molecular weight of 765.62 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione is sourced from PubChem (CID 152834427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).