CID 163974350

C26H27IN7O2- — CID 163974350

IUPAC—
SMILESNC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)[I-]3)C2)c1N
InChIInChI=1S/C26H27IN7O2/c28-24-22(25(29)36)23(19-14-30-32(16-19)15-18-4-2-1-3-5-18)31-34(24)20-12-26(13-20)10-11-33(27-26)21(35)9-8-17-6-7-17/h1-5,14,16-17,20H,6-7,10-13,15,28H2,(H2,29,36)/q-1
InChIKeyCXBIHNNSJQIMNT-UHFFFAOYSA-N
MW596.45 g/mol
LogP-0.80
Rot. Bonds5

About CID 163974350

CID 163974350 (PubChem CID 163974350) has the molecular formula C26H27IN7O2- and a molecular weight of 596.45 g/mol.

Molecular Properties

Compound NameCID 163974350
PubChem CID163974350
Molecular FormulaC26H27IN7O2-
Molecular Weight596.45 g/mol
Exact Mass596.13
IUPAC Name—
SMILESNC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)[I-]3)C2)c1N
InChIInChI=1S/C26H27IN7O2/c28-24-22(25(29)36)23(19-14-30-32(16-19)15-18-4-2-1-3-5-18)31-34(24)20-12-26(13-20)10-11-33(27-26)21(35)9-8-17-6-7-17/h1-5,14,16-17,20H,6-7,10-13,15,28H2,(H2,29,36)/q-1
InChIKeyCXBIHNNSJQIMNT-UHFFFAOYSA-N
XLogP-0.80
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 129255258
5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 158795539
tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255341
tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
CID 163472771
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255276
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129259124
5-amino-3-(1-benzylpyrazol-4-yl)-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 160831972
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255222
tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 129255336
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255263
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255221
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 158155556

Frequently Asked Questions

What is the IUPAC name of CID 163974350?
The IUPAC name of CID 163974350 (CID 163974350) is not available.
What is the SMILES notation for CID 163974350?
The canonical SMILES for CID 163974350 is NC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)[I-]3)C2)c1N.
What is the InChIKey of CID 163974350?
The InChIKey is CXBIHNNSJQIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN7O2/c28-24-22(25(29)36)23(19-14-30-32(16-19)15-18-4-2-1-3-5-18)31-34(24)20-12-26(13-20)10-11-33(27-26)21(35)9-8-17-6-7-17/h1-5,14,16-17,20H,6-7,10-13,15,28H2,(H2,29,36)/q-1.
What are the key properties of CID 163974350?
CID 163974350 has a molecular weight of 596.45 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163974350 is sourced from PubChem (CID 163974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).