CID 161474822

C53H55Br2ClN16O7S3 — CID 161474822

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C26H23BrN8O3.C16H14N4O3.C10H11BrN4O.CH4.ClH.S2.H2S/c1-13(36)25-18-5-15(17-8-29-14(2)30-9-17)3-4-19(18)34(33-25)12-24(37)35-20-6-16(20)7-21(35)26(38)32-23-11-28-10-22(27)31-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;;1-2;/h3-5,8-11,16,20-21H,6-7,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,20-,21+;;5-,6-,7+;;;;/m1.1..../s1
InChIKeySCOYWJSBEQSEHP-LBQZHLGSSA-N
MW1319.59 g/mol
LogP7.37
Rot. Bonds12

About CID 161474822

CID 161474822 (PubChem CID 161474822) has the molecular formula C53H55Br2ClN16O7S3 and a molecular weight of 1319.59 g/mol.

Molecular Properties

Compound NameCID 161474822
PubChem CID161474822
Molecular FormulaC53H55Br2ClN16O7S3
Molecular Weight1319.59 g/mol
Exact Mass1316.17
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C26H23BrN8O3.C16H14N4O3.C10H11BrN4O.CH4.ClH.S2.H2S/c1-13(36)25-18-5-15(17-8-29-14(2)30-9-17)3-4-19(18)34(33-25)12-24(37)35-20-6-16(20)7-21(35)26(38)32-23-11-28-10-22(27)31-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;;1-2;/h3-5,8-11,16,20-21H,6-7,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,20-,21+;;5-,6-,7+;;;;/m1.1..../s1
InChIKeySCOYWJSBEQSEHP-LBQZHLGSSA-N
XLogP7.37
TPSA300.74 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.59
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze CID 161474822 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159013732
CID 159013732
(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
(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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052541
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
CID 158549479
CID 158549479
(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)-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
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481
(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide
CID 174371598
CID 161201491
CID 161201491

Frequently Asked Questions

What is the IUPAC name of CID 161474822?
The IUPAC name of CID 161474822 (CID 161474822) is not available.
What is the SMILES notation for CID 161474822?
The canonical SMILES for CID 161474822 is C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)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 161474822?
The InChIKey is SCOYWJSBEQSEHP-LBQZHLGSSA-N. The full InChI is InChI=1S/C26H23BrN8O3.C16H14N4O3.C10H11BrN4O.CH4.ClH.S2.H2S/c1-13(36)25-18-5-15(17-8-29-14(2)30-9-17)3-4-19(18)34(33-25)12-24(37)35-20-6-16(20)7-21(35)26(38)32-23-11-28-10-22(27)31-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;;;1-2;/h3-5,8-11,16,20-21H,6-7,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H4;1H;;1H2/t16-,20-,21+;;5-,6-,7+;;;;/m1.1..../s1.
What are the key properties of CID 161474822?
CID 161474822 has a molecular weight of 1319.59 g/mol, XLogP of 7.37, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161474822 is sourced from PubChem (CID 161474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).