4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile

C24H21IN6O3 — CID 70989809

IUPAC4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile
SMILESCOc1cc(C2(C#N)CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)CC2)ccc1I
InChIInChI=1S/C24H21IN6O3/c1-33-19-13-16(4-5-18(19)25)24(15-26)6-10-30(11-7-24)20(32)14-31-22-17(3-2-8-27-22)21(29-31)23-28-9-12-34-23/h2-5,8-9,12-13H,6-7,10-11,14H2,1H3
InChIKeyKLJAZJLWPAZWJM-UHFFFAOYSA-N
MW568.38 g/mol
LogP3.78
Rot. Bonds5

About 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile

4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile (PubChem CID 70989809) has the molecular formula C24H21IN6O3 and a molecular weight of 568.38 g/mol. Its IUPAC name is 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile
PubChem CID70989809
Molecular FormulaC24H21IN6O3
Molecular Weight568.38 g/mol
Exact Mass568.07
IUPAC Name4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile
SMILESCOc1cc(C2(C#N)CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)CC2)ccc1I
InChIInChI=1S/C24H21IN6O3/c1-33-19-13-16(4-5-18(19)25)24(15-26)6-10-30(11-7-24)20(32)14-31-22-17(3-2-8-27-22)21(29-31)23-28-9-12-34-23/h2-5,8-9,12-13H,6-7,10-11,14H2,1H3
InChIKeyKLJAZJLWPAZWJM-UHFFFAOYSA-N
XLogP3.78
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 66613450
2-((3-(difluoromethoxy)pyridin-2-yl)methyI)-8-(imidazo[1,2-a]pyridin-6-yl)-7-(oxazol-2-yl)-[1,2, 4]triazolo[1,5-c]pyrimidin-5-amine
CID 155371223
N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57402104
[1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridin-3-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 76321786
N,N-diethyl-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 76328955
[1-Methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 76332629
2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-1,3-oxazole
CID 23381202
2-[1,4-dimethyl-3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 70816752
8-(2-Cyclopropyl-6-methylpyridin-4-yl)-2-(2,6-di fluorobenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490612
4-(5-Amino-2-(2,6-difluorobenzy1)-7-(oxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-6-methyl picolinonitrile
CID 146490614
2-[(2,6-Difluorophenyl)methyl]-8-(2,6-dimethylp yridin-4-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo [1,5-c]pyrimidin-5-amine
CID 146490882
8-(2-Amino-6-methylpyridin-4-yl)-2-(2,6-difluor obenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c] pyrimidin-5-amine
CID 146490904

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?
The IUPAC name of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile (CID 70989809) is 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile is COc1cc(C2(C#N)CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)CC2)ccc1I.
What is the InChIKey of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?
The InChIKey is KLJAZJLWPAZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O3/c1-33-19-13-16(4-5-18(19)25)24(15-26)6-10-30(11-7-24)20(32)14-31-22-17(3-2-8-27-22)21(29-31)23-28-9-12-34-23/h2-5,8-9,12-13H,6-7,10-11,14H2,1H3.
What are the key properties of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?
4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile has a molecular weight of 568.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 70989809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).