4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid

C110H82I2N16O3S — CID 158155841

IUPAC4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESIc1ccnc2c1C=NC2.Ic1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=S)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N4O.C26H20N4S.C26H19N3O2.C25H18IN3.C7H5IN2/c2*27-24(31)22-16-17-28-25-23(22)18-29-30(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;30-25(31)22-16-17-27-24-23(22)18-28-29(24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;26-23-16-17-27-24-22(23)18-28-29(24)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;8-6-1-2-10-7-4-9-3-5(6)7/h2*1-18H,(H2,27,31);1-18H,(H,30,31);1-18H;1-3H,4H2
InChIKeyFVRDBEWXWZFOAH-UHFFFAOYSA-N
MW1961.85 g/mol
LogP21.74
Rot. Bonds19

About 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid

4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 158155841) has the molecular formula C110H82I2N16O3S and a molecular weight of 1961.85 g/mol. Its IUPAC name is 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID158155841
Molecular FormulaC110H82I2N16O3S
Molecular Weight1961.85 g/mol
Exact Mass1960.46
IUPAC Name4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESIc1ccnc2c1C=NC2.Ic1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=S)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N4O.C26H20N4S.C26H19N3O2.C25H18IN3.C7H5IN2/c2*27-24(31)22-16-17-28-25-23(22)18-29-30(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;30-25(31)22-16-17-27-24-23(22)18-28-29(24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;26-23-16-17-27-24-22(23)18-28-29(24)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;8-6-1-2-10-7-4-9-3-5(6)7/h2*1-18H,(H2,27,31);1-18H,(H,30,31);1-18H;1-3H,4H2
InChIKeyFVRDBEWXWZFOAH-UHFFFAOYSA-N
XLogP21.74
TPSA254.50 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001961.85
LogP ≤ 521.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-Amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579904
2-(3-Benzylpyrazol-1-yl)pyridine-4-carboxylic acid;2-(5-benzylpyrazol-1-yl)pyridine-4-carboxylic acid;2-(4,5-dimethylpyrazol-1-yl)pyridine-4-carboxylic acid;2-[3-ethyl-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid;2-[4-methyl-5-(4-methylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid;2-[3-(2-phenylethyl)pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-(2-phenylethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 160551221
[(4aR,7S,7aR)-7-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,7R,7aS)-7-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,7S,7aS)-7-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;(4aS,7S)-7-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine;dioxoplatinum;N-ethyl-N-propan-2-ylpropan-2-amine;7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine;2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
CID 160679557
(E)-3-[6-[1-[(3-isocyanophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enamide;(E)-3-[6-[1-[(3-isocyanophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid
CID 161697775

Frequently Asked Questions

What is the IUPAC name of 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 158155841) is 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid is Ic1ccnc2c1C=NC2.Ic1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=S)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)c1ccnc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is FVRDBEWXWZFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O.C26H20N4S.C26H19N3O2.C25H18IN3.C7H5IN2/c2*27-24(31)22-16-17-28-25-23(22)18-29-30(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;30-25(31)22-16-17-27-24-23(22)18-28-29(24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;26-23-16-17-27-24-22(23)18-28-29(24)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;8-6-1-2-10-7-4-9-3-5(6)7/h2*1-18H,(H2,27,31);1-18H,(H,30,31);1-18H;1-3H,4H2.
What are the key properties of 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 1961.85 g/mol, XLogP of 21.74, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7H-pyrrolo[3,4-b]pyridine;4-iodo-1-tritylpyrazolo[3,4-b]pyridine;1-tritylpyrazolo[3,4-b]pyridine-4-carbothioamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxamide;1-tritylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 158155841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).