CID 163490010

C23H20IN8O- — CID 163490010

IUPAC—
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c([nH]4)[I-]CC=C5C#N)c3c2)c1
InChIInChI=1S/C23H20IN8O/c1-12(2)5-18(33)28-16-6-14(9-26-11-16)15-7-17-20(31-32-22(17)27-10-15)23-29-19-13(8-25)3-4-24-21(19)30-23/h3,6-7,9-12H,4-5H2,1-2H3,(H,28,33)(H,29,30)(H,27,31,32)/q-1
InChIKeyVRZFXJQYABLYQB-UHFFFAOYSA-N
MW551.37 g/mol
LogP0.57
Rot. Bonds5

About CID 163490010

CID 163490010 (PubChem CID 163490010) has the molecular formula C23H20IN8O- and a molecular weight of 551.37 g/mol.

Molecular Properties

Compound NameCID 163490010
PubChem CID163490010
Molecular FormulaC23H20IN8O-
Molecular Weight551.37 g/mol
Exact Mass551.08
IUPAC Name—
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c([nH]4)[I-]CC=C5C#N)c3c2)c1
InChIInChI=1S/C23H20IN8O/c1-12(2)5-18(33)28-16-6-14(9-26-11-16)15-7-17-20(31-32-22(17)27-10-15)23-29-19-13(8-25)3-4-24-21(19)30-23/h3,6-7,9-12H,4-5H2,1-2H3,(H,28,33)(H,29,30)(H,27,31,32)/q-1
InChIKeyVRZFXJQYABLYQB-UHFFFAOYSA-N
XLogP0.57
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-[7-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137056173
3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 136944801
3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137307860
3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137041175
3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 136944881
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137054932
3-methyl-N-[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137041700
3-methyl-N-[5-[3-(4-pyridin-3-yl-6,7-dihydro-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137257269
3-methyl-N-[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;3-methyl-N-[5-[3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;2-methyl-N-[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;2-methyl-N-[5-[3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 159590253
N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137083787
3-methyl-N-[5-[3-(4-methyl-4-pyridin-4-yl-1,5-dihydroindol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 145245660
1-[5-[3-[7-(3-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[7-(3-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(3-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 159547593

Frequently Asked Questions

What is the IUPAC name of CID 163490010?
The IUPAC name of CID 163490010 (CID 163490010) is not available.
What is the SMILES notation for CID 163490010?
The canonical SMILES for CID 163490010 is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c([nH]4)[I-]CC=C5C#N)c3c2)c1.
What is the InChIKey of CID 163490010?
The InChIKey is VRZFXJQYABLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN8O/c1-12(2)5-18(33)28-16-6-14(9-26-11-16)15-7-17-20(31-32-22(17)27-10-15)23-29-19-13(8-25)3-4-24-21(19)30-23/h3,6-7,9-12H,4-5H2,1-2H3,(H,28,33)(H,29,30)(H,27,31,32)/q-1.
What are the key properties of CID 163490010?
CID 163490010 has a molecular weight of 551.37 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163490010 is sourced from PubChem (CID 163490010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).