CID 158549479

C51H53Br2ClF2N16O9S3 — CID 158549479

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(CO)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CO)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C25H22BrFN8O4.C16H14N4O4.C9H10BrFN4O.CH4.ClH.S2.H2S/c1-13(37)24-17-4-14(15-6-29-22(12-36)30-7-15)2-3-18(17)35(33-24)11-23(38)34-10-16(27)5-19(34)25(39)32-21-9-28-8-20(26)31-21;1-9(22)16-12-4-10(11-5-17-14(8-21)18-6-11)2-3-13(12)20(19-16)7-15(23)24;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;;;1-2;/h2-4,6-9,16,19,36H,5,10-12H2,1H3,(H,31,32,39);2-6,21H,7-8H2,1H3,(H,23,24);3-6,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,19+;;5-,6+;;;;/m1.1..../s1
InChIKeyUGFDMAAEWZREIH-MGEOZDMJSA-N
MW1363.55 g/mol
LogP5.63
Rot. Bonds14

About CID 158549479

CID 158549479 (PubChem CID 158549479) has the molecular formula C51H53Br2ClF2N16O9S3 and a molecular weight of 1363.55 g/mol.

Molecular Properties

Compound NameCID 158549479
PubChem CID158549479
Molecular FormulaC51H53Br2ClF2N16O9S3
Molecular Weight1363.55 g/mol
Exact Mass1360.14
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(CO)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CO)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C25H22BrFN8O4.C16H14N4O4.C9H10BrFN4O.CH4.ClH.S2.H2S/c1-13(37)24-17-4-14(15-6-29-22(12-36)30-7-15)2-3-18(17)35(33-24)11-23(38)34-10-16(27)5-19(34)25(39)32-21-9-28-8-20(26)31-21;1-9(22)16-12-4-10(11-5-17-14(8-21)18-6-11)2-3-13(12)20(19-16)7-15(23)24;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;;;1-2;/h2-4,6-9,16,19,36H,5,10-12H2,1H3,(H,31,32,39);2-6,21H,7-8H2,1H3,(H,23,24);3-6,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,19+;;5-,6+;;;;/m1.1..../s1
InChIKeyUGFDMAAEWZREIH-MGEOZDMJSA-N
XLogP5.63
TPSA341.20 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001363.55
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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Related Compounds

(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
CID 161201491
CID 161201491
CID 161474822
CID 161474822
(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
(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
CID 159054099
CID 159054099
(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
CID 159013732
CID 159013732
(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-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
CID 160943848
CID 160943848

Frequently Asked Questions

What is the IUPAC name of CID 158549479?
The IUPAC name of CID 158549479 (CID 158549479) is not available.
What is the SMILES notation for CID 158549479?
The canonical SMILES for CID 158549479 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(CO)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CO)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 158549479?
The InChIKey is UGFDMAAEWZREIH-MGEOZDMJSA-N. The full InChI is InChI=1S/C25H22BrFN8O4.C16H14N4O4.C9H10BrFN4O.CH4.ClH.S2.H2S/c1-13(37)24-17-4-14(15-6-29-22(12-36)30-7-15)2-3-18(17)35(33-24)11-23(38)34-10-16(27)5-19(34)25(39)32-21-9-28-8-20(26)31-21;1-9(22)16-12-4-10(11-5-17-14(8-21)18-6-11)2-3-13(12)20(19-16)7-15(23)24;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;;;1-2;/h2-4,6-9,16,19,36H,5,10-12H2,1H3,(H,31,32,39);2-6,21H,7-8H2,1H3,(H,23,24);3-6,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,19+;;5-,6+;;;;/m1.1..../s1.
What are the key properties of CID 158549479?
CID 158549479 has a molecular weight of 1363.55 g/mol, XLogP of 5.63, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158549479 is sourced from PubChem (CID 158549479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).