(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one

C34H39BrFN7O4 — CID 170083883

IUPAC(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
SMILESCc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)cn1
InChIInChI=1S/C34H39BrFN7O4/c1-21(44)31-26-14-24(25-16-37-22(2)38-17-25)9-11-27(26)43(41-31)18-30(45)42-19-34(36)15-28(42)33(46)40-32-23(10-12-29(35)39-32)8-6-4-3-5-7-13-47-20-34/h9-12,14,16-17,21,28,44H,3-8,13,15,18-20H2,1-2H3,(H,39,40,46)/t21?,28-,34+/m0/s1
InChIKeyLUXMGXDSBVQSAV-FLVOQZFHSA-N
MW708.63 g/mol
LogP5.48
Rot. Bonds4

About (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one

(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one (PubChem CID 170083883) has the molecular formula C34H39BrFN7O4 and a molecular weight of 708.63 g/mol. Its IUPAC name is (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one.

Molecular Properties

Compound Name(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
PubChem CID170083883
Molecular FormulaC34H39BrFN7O4
Molecular Weight708.63 g/mol
Exact Mass707.22
IUPAC Name(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
SMILESCc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)cn1
InChIInChI=1S/C34H39BrFN7O4/c1-21(44)31-26-14-24(25-16-37-22(2)38-17-25)9-11-27(26)43(41-31)18-30(45)42-19-34(36)15-28(42)33(46)40-32-23(10-12-29(35)39-32)8-6-4-3-5-7-13-47-20-34/h9-12,14,16-17,21,28,44H,3-8,13,15,18-20H2,1-2H3,(H,39,40,46)/t21?,28-,34+/m0/s1
InChIKeyLUXMGXDSBVQSAV-FLVOQZFHSA-N
XLogP5.48
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?
The IUPAC name of (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one (CID 170083883) is (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one.
What is the SMILES notation for (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?
The canonical SMILES for (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one is Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)cn1.
What is the InChIKey of (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?
The InChIKey is LUXMGXDSBVQSAV-FLVOQZFHSA-N. The full InChI is InChI=1S/C34H39BrFN7O4/c1-21(44)31-26-14-24(25-16-37-22(2)38-17-25)9-11-27(26)43(41-31)18-30(45)42-19-34(36)15-28(42)33(46)40-32-23(10-12-29(35)39-32)8-6-4-3-5-7-13-47-20-34/h9-12,14,16-17,21,28,44H,3-8,13,15,18-20H2,1-2H3,(H,39,40,46)/t21?,28-,34+/m0/s1.
What are the key properties of (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?
(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one has a molecular weight of 708.63 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 170083883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).