CID 161201491

C52H53Br2ClF2N16O9S3 — CID 161201491

IUPAC—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(N)nc4)ccc32)c1.Cl.S.S=S
InChIInChI=1S/C26H24BrFN8O4.C15H13N5O3.C11H13BrFN3O2.ClH.S2.H2S/c1-13(37)24-18-5-14(15-9-30-26(29)31-10-15)3-4-19(18)36(34-24)12-23(38)35-11-16(28)6-20(35)25(39)33-22-8-17(40-2)7-21(27)32-22;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;1-18-7-3-9(12)15-10(4-7)16-11(17)8-2-6(13)5-14-8;;1-2;/h3-5,7-10,16,20H,6,11-12H2,1-2H3,(H2,29,30,31)(H,32,33,39);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);3-4,6,8,14H,2,5H2,1H3,(H,15,16,17);1H;;1H2/t16-,20+;;6-,8+;;;/m1.1.../s1
InChIKeyPANQDOBAGGDCAT-DMMCEBSCSA-N
MW1375.56 g/mol
LogP6.41
Rot. Bonds14

About CID 161201491

CID 161201491 (PubChem CID 161201491) has the molecular formula C52H53Br2ClF2N16O9S3 and a molecular weight of 1375.56 g/mol.

Molecular Properties

Compound NameCID 161201491
PubChem CID161201491
Molecular FormulaC52H53Br2ClF2N16O9S3
Molecular Weight1375.56 g/mol
Exact Mass1372.14
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(N)nc4)ccc32)c1.Cl.S.S=S
InChIInChI=1S/C26H24BrFN8O4.C15H13N5O3.C11H13BrFN3O2.ClH.S2.H2S/c1-13(37)24-18-5-14(15-9-30-26(29)31-10-15)3-4-19(18)36(34-24)12-23(38)35-11-16(28)6-20(35)25(39)33-22-8-17(40-2)7-21(27)32-22;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;1-18-7-3-9(12)15-10(4-7)16-11(17)8-2-6(13)5-14-8;;1-2;/h3-5,7-10,16,20H,6,11-12H2,1-2H3,(H2,29,30,31)(H,32,33,39);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);3-4,6,8,14H,2,5H2,1H3,(H,15,16,17);1H;;1H2/t16-,20+;;6-,8+;;;/m1.1.../s1
InChIKeyPANQDOBAGGDCAT-DMMCEBSCSA-N
XLogP6.41
TPSA345.46 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001375.56
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

CID 158549479
CID 158549479
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 126622958
(2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643014
methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
CID 126643170
CID 159054099
CID 159054099
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623006
(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 158494113
CID 160943848
CID 160943848
(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane
CID 159424117
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999

Frequently Asked Questions

What is the IUPAC name of CID 161201491?
The IUPAC name of CID 161201491 (CID 161201491) is not available.
What is the SMILES notation for CID 161201491?
The canonical SMILES for CID 161201491 is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(N)nc4)ccc32)c1.Cl.S.S=S.
What is the InChIKey of CID 161201491?
The InChIKey is PANQDOBAGGDCAT-DMMCEBSCSA-N. The full InChI is InChI=1S/C26H24BrFN8O4.C15H13N5O3.C11H13BrFN3O2.ClH.S2.H2S/c1-13(37)24-18-5-14(15-9-30-26(29)31-10-15)3-4-19(18)36(34-24)12-23(38)35-11-16(28)6-20(35)25(39)33-22-8-17(40-2)7-21(27)32-22;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;1-18-7-3-9(12)15-10(4-7)16-11(17)8-2-6(13)5-14-8;;1-2;/h3-5,7-10,16,20H,6,11-12H2,1-2H3,(H2,29,30,31)(H,32,33,39);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);3-4,6,8,14H,2,5H2,1H3,(H,15,16,17);1H;;1H2/t16-,20+;;6-,8+;;;/m1.1.../s1.
What are the key properties of CID 161201491?
CID 161201491 has a molecular weight of 1375.56 g/mol, XLogP of 6.41, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161201491 is sourced from PubChem (CID 161201491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).