(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

C35H37BrFN9O5 — CID 153306557

IUPAC(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)C/C=C\COCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrFN9O5/c1-20(47)30-24-11-25(23-13-38-21(2)39-14-23)40-15-27(24)46(44-30)16-29(48)45-19-35(37)12-26(45)32(49)43-31-22(7-8-28(36)42-31)17-51-10-6-5-9-34(3,4)33(50)41-18-35/h5-8,11,13-15,26H,9-10,12,16-19H2,1-4H3,(H,41,50)(H,42,43,49)/b6-5-/t26-,35-/m0/s1
InChIKeyOKZYJBALFZWQFI-DKBQZZMKSA-N
MW762.64 g/mol
LogP4.12
Rot. Bonds4

About (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (PubChem CID 153306557) has the molecular formula C35H37BrFN9O5 and a molecular weight of 762.64 g/mol. Its IUPAC name is (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.

Molecular Properties

Compound Name(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
PubChem CID153306557
Molecular FormulaC35H37BrFN9O5
Molecular Weight762.64 g/mol
Exact Mass761.21
IUPAC Name(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)C/C=C\COCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrFN9O5/c1-20(47)30-24-11-25(23-13-38-21(2)39-14-23)40-15-27(24)46(44-30)16-29(48)45-19-35(37)12-26(45)32(49)43-31-22(7-8-28(36)42-31)17-51-10-6-5-9-34(3,4)33(50)41-18-35/h5-8,11,13-15,26H,9-10,12,16-19H2,1-4H3,(H,41,50)(H,42,43,49)/b6-5-/t26-,35-/m0/s1
InChIKeyOKZYJBALFZWQFI-DKBQZZMKSA-N
XLogP4.12
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The IUPAC name of (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (CID 153306557) is (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.
What is the SMILES notation for (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The canonical SMILES for (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)C/C=C\COCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The InChIKey is OKZYJBALFZWQFI-DKBQZZMKSA-N. The full InChI is InChI=1S/C35H37BrFN9O5/c1-20(47)30-24-11-25(23-13-38-21(2)39-14-23)40-15-27(24)46(44-30)16-29(48)45-19-35(37)12-26(45)32(49)43-31-22(7-8-28(36)42-31)17-51-10-6-5-9-34(3,4)33(50)41-18-35/h5-8,11,13-15,26H,9-10,12,16-19H2,1-4H3,(H,41,50)(H,42,43,49)/b6-5-/t26-,35-/m0/s1.
What are the key properties of (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
(1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione has a molecular weight of 762.64 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13Z,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is sourced from PubChem (CID 153306557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).