CID 159013732

C56H57Br2ClN18O7S3 — CID 159013732

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(NC4CC4)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C28H26BrN9O3.C18H17N5O3.C10H11BrN4O.ClH.S2.H2S/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24;1-10(24)17-14-6-11(2-5-15(14)23(22-17)9-16(25)26)12-7-19-18(20-8-12)21-13-3-4-13;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;1-2;/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41);2,5-8,13H,3-4,9H2,1H3,(H,25,26)(H,19,20,21);3-7,13H,1-2H2,(H,14,15,16);1H;;1H2/t16-,21-,22+;;5-,6-,7+;;;/m1.1.../s1
InChIKeyXZINRDZSGAVWNS-LTMKFOCLSA-N
MW1385.65 g/mol
LogP7.26
Rot. Bonds16

About CID 159013732

CID 159013732 (PubChem CID 159013732) has the molecular formula C56H57Br2ClN18O7S3 and a molecular weight of 1385.65 g/mol.

Molecular Properties

Compound NameCID 159013732
PubChem CID159013732
Molecular FormulaC56H57Br2ClN18O7S3
Molecular Weight1385.65 g/mol
Exact Mass1382.19
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(NC4CC4)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C28H26BrN9O3.C18H17N5O3.C10H11BrN4O.ClH.S2.H2S/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24;1-10(24)17-14-6-11(2-5-15(14)23(22-17)9-16(25)26)12-7-19-18(20-8-12)21-13-3-4-13;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;1-2;/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41);2,5-8,13H,3-4,9H2,1H3,(H,25,26)(H,19,20,21);3-7,13H,1-2H2,(H,14,15,16);1H;;1H2/t16-,21-,22+;;5-,6-,7+;;;/m1.1.../s1
InChIKeyXZINRDZSGAVWNS-LTMKFOCLSA-N
XLogP7.26
TPSA324.80 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.65
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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Related Compounds

CID 161474822
CID 161474822
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126642910
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643070
2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 161155089
2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623374
CID 158549479
CID 158549479
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052541
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72720548
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-ethoxypyrimidin-4-yl)ethanone;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1-ethyl-1,2,4-triazol-3-yl)ethanone
CID 158268597
(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126642845
(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

Frequently Asked Questions

What is the IUPAC name of CID 159013732?
The IUPAC name of CID 159013732 (CID 159013732) is not available.
What is the SMILES notation for CID 159013732?
The canonical SMILES for CID 159013732 is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(NC4CC4)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.
What is the InChIKey of CID 159013732?
The InChIKey is XZINRDZSGAVWNS-LTMKFOCLSA-N. The full InChI is InChI=1S/C28H26BrN9O3.C18H17N5O3.C10H11BrN4O.ClH.S2.H2S/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24;1-10(24)17-14-6-11(2-5-15(14)23(22-17)9-16(25)26)12-7-19-18(20-8-12)21-13-3-4-13;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;1-2;/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41);2,5-8,13H,3-4,9H2,1H3,(H,25,26)(H,19,20,21);3-7,13H,1-2H2,(H,14,15,16);1H;;1H2/t16-,21-,22+;;5-,6-,7+;;;/m1.1.../s1.
What are the key properties of CID 159013732?
CID 159013732 has a molecular weight of 1385.65 g/mol, XLogP of 7.26, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159013732 is sourced from PubChem (CID 159013732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).