CID 88863874

C21H16BBr2ClN6O4 — CID 88863874

IUPAC—
SMILES[B]c1cc(Br)cc(C(=O)N(CC=C)NC(=O)OC)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16BBr2ClN6O4/c1-3-7-30(29-21(34)35-2)20(33)12-8-11(23)9-13(22)17(12)27-19(32)15-10-16(24)28-31(15)18-14(25)5-4-6-26-18/h3-6,8-10H,1,7H2,2H3,(H,27,32)(H,29,34)
InChIKeyYMJSRTPNLXPPGT-UHFFFAOYSA-N
MW622.47 g/mol
LogP3.39
Rot. Bonds6

About CID 88863874

CID 88863874 (PubChem CID 88863874) has the molecular formula C21H16BBr2ClN6O4 and a molecular weight of 622.47 g/mol.

Molecular Properties

Compound NameCID 88863874
PubChem CID88863874
Molecular FormulaC21H16BBr2ClN6O4
Molecular Weight622.47 g/mol
Exact Mass619.94
IUPAC Name—
SMILES[B]c1cc(Br)cc(C(=O)N(CC=C)NC(=O)OC)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16BBr2ClN6O4/c1-3-7-30(29-21(34)35-2)20(33)12-8-11(23)9-13(22)17(12)27-19(32)15-10-16(24)28-31(15)18-14(25)5-4-6-26-18/h3-6,8-10H,1,7H2,2H3,(H,27,32)(H,29,34)
InChIKeyYMJSRTPNLXPPGT-UHFFFAOYSA-N
XLogP3.39
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
CID 46865100
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 134562069
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
CID 141466648
[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
CID 89488386
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate
CID 59286902
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate
CID 59286905
N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 168933115
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
CID 118496622
methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
CID 59286790
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961

Frequently Asked Questions

What is the IUPAC name of CID 88863874?
The IUPAC name of CID 88863874 (CID 88863874) is not available.
What is the SMILES notation for CID 88863874?
The canonical SMILES for CID 88863874 is [B]c1cc(Br)cc(C(=O)N(CC=C)NC(=O)OC)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of CID 88863874?
The InChIKey is YMJSRTPNLXPPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BBr2ClN6O4/c1-3-7-30(29-21(34)35-2)20(33)12-8-11(23)9-13(22)17(12)27-19(32)15-10-16(24)28-31(15)18-14(25)5-4-6-26-18/h3-6,8-10H,1,7H2,2H3,(H,27,32)(H,29,34).
What are the key properties of CID 88863874?
CID 88863874 has a molecular weight of 622.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88863874 is sourced from PubChem (CID 88863874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).