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

C33H35BrFN9O5 — CID 153306574

IUPAC(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35BrFN9O5/c1-19(45)30-23-10-24(22-12-36-20(2)37-13-22)38-14-26(23)44(42-30)15-29(47)43-18-33(35)11-25(43)32(48)41-31-21(7-8-27(34)40-31)16-49-9-5-3-4-6-28(46)39-17-33/h7-8,10,12-14,25H,3-6,9,11,15-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,33-/m0/s1
InChIKeyWFTYXBLYLLUZDA-JQJBXXCASA-N
MW736.60 g/mol
LogP3.71
Rot. Bonds4

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

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (PubChem CID 153306574) has the molecular formula C33H35BrFN9O5 and a molecular weight of 736.60 g/mol. Its IUPAC name is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione.

Molecular Properties

Compound Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
PubChem CID153306574
Molecular FormulaC33H35BrFN9O5
Molecular Weight736.60 g/mol
Exact Mass735.19
IUPAC Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35BrFN9O5/c1-19(45)30-23-10-24(22-12-36-20(2)37-13-22)38-14-26(23)44(42-30)15-29(47)43-18-33(35)11-25(43)32(48)41-31-21(7-8-27(34)40-31)16-49-9-5-3-4-6-28(46)39-17-33/h7-8,10,12-14,25H,3-6,9,11,15-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,33-/m0/s1
InChIKeyWFTYXBLYLLUZDA-JQJBXXCASA-N
XLogP3.71
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (CID 153306574) is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione.
What is the SMILES notation for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The canonical SMILES for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The InChIKey is WFTYXBLYLLUZDA-JQJBXXCASA-N. The full InChI is InChI=1S/C33H35BrFN9O5/c1-19(45)30-23-10-24(22-12-36-20(2)37-13-22)38-14-26(23)44(42-30)15-29(47)43-18-33(35)11-25(43)32(48)41-31-21(7-8-27(34)40-31)16-49-9-5-3-4-6-28(46)39-17-33/h7-8,10,12-14,25H,3-6,9,11,15-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,33-/m0/s1.
What are the key properties of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione has a molecular weight of 736.60 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione is sourced from PubChem (CID 153306574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).