(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one

C34H38BrFN8O4 — CID 153306686

IUPAC(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H38BrFN8O4/c1-21(45)31-25-13-26(24-15-37-22(2)38-16-24)39-17-28(25)44(42-31)18-30(46)43-19-34(36)14-27(43)33(47)41-32-23(10-11-29(35)40-32)9-7-5-3-4-6-8-12-48-20-34/h10-11,13,15-17,27H,3-9,12,14,18-20H2,1-2H3,(H,40,41,47)/t27-,34+/m0/s1
InChIKeyCCBWAFRLRAOWDP-NDOVKIIASA-N
MW721.63 g/mol
LogP5.42
Rot. Bonds4

About (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one

(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one (PubChem CID 153306686) has the molecular formula C34H38BrFN8O4 and a molecular weight of 721.63 g/mol. Its IUPAC name is (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one.

Molecular Properties

Compound Name(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
PubChem CID153306686
Molecular FormulaC34H38BrFN8O4
Molecular Weight721.63 g/mol
Exact Mass720.22
IUPAC Name(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H38BrFN8O4/c1-21(45)31-25-13-26(24-15-37-22(2)38-16-24)39-17-28(25)44(42-31)18-30(46)43-19-34(36)14-27(43)33(47)41-32-23(10-11-29(35)40-32)9-7-5-3-4-6-8-12-48-20-34/h10-11,13,15-17,27H,3-9,12,14,18-20H2,1-2H3,(H,40,41,47)/t27-,34+/m0/s1
InChIKeyCCBWAFRLRAOWDP-NDOVKIIASA-N
XLogP5.42
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The IUPAC name of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one (CID 153306686) is (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one.
What is the SMILES notation for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The canonical SMILES for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The InChIKey is CCBWAFRLRAOWDP-NDOVKIIASA-N. The full InChI is InChI=1S/C34H38BrFN8O4/c1-21(45)31-25-13-26(24-15-37-22(2)38-16-24)39-17-28(25)44(42-31)18-30(46)43-19-34(36)14-27(43)33(47)41-32-23(10-11-29(35)40-32)9-7-5-3-4-6-8-12-48-20-34/h10-11,13,15-17,27H,3-9,12,14,18-20H2,1-2H3,(H,40,41,47)/t27-,34+/m0/s1.
What are the key properties of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one has a molecular weight of 721.63 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 153306686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).