(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

C32H34BrFN8O4 — CID 147493311

IUPAC(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O4/c1-19(43)29-23-11-24(22-13-35-20(2)36-14-22)37-15-26(23)42(40-29)16-28(44)41-17-32(34)12-25(41)31(45)39-30-21(8-9-27(33)38-30)7-5-3-4-6-10-46-18-32/h8-9,11,13-15,25H,3-7,10,12,16-18H2,1-2H3,(H,38,39,45)/t25-,32+/m0/s1
InChIKeyFFYPTHLCPKJRJM-ZOYWYXQUSA-N
MW693.58 g/mol
LogP4.64
Rot. Bonds4

About (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (PubChem CID 147493311) has the molecular formula C32H34BrFN8O4 and a molecular weight of 693.58 g/mol. Its IUPAC name is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.

Molecular Properties

Compound Name(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
PubChem CID147493311
Molecular FormulaC32H34BrFN8O4
Molecular Weight693.58 g/mol
Exact Mass692.19
IUPAC Name(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O4/c1-19(43)29-23-11-24(22-13-35-20(2)36-14-22)37-15-26(23)42(40-29)16-28(44)41-17-32(34)12-25(41)31(45)39-30-21(8-9-27(33)38-30)7-5-3-4-6-10-46-18-32/h8-9,11,13-15,25H,3-7,10,12,16-18H2,1-2H3,(H,38,39,45)/t25-,32+/m0/s1
InChIKeyFFYPTHLCPKJRJM-ZOYWYXQUSA-N
XLogP4.64
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The IUPAC name of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (CID 147493311) is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.
What is the SMILES notation for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The canonical SMILES for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The InChIKey is FFYPTHLCPKJRJM-ZOYWYXQUSA-N. The full InChI is InChI=1S/C32H34BrFN8O4/c1-19(43)29-23-11-24(22-13-35-20(2)36-14-22)37-15-26(23)42(40-29)16-28(44)41-17-32(34)12-25(41)31(45)39-30-21(8-9-27(33)38-30)7-5-3-4-6-10-46-18-32/h8-9,11,13-15,25H,3-7,10,12,16-18H2,1-2H3,(H,38,39,45)/t25-,32+/m0/s1.
What are the key properties of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one has a molecular weight of 693.58 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 147493311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).