3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione

C32H27N7O2 — CID 45269166

IUPAC3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C32H27N7O2/c1-36-20-25(23-12-5-6-14-26(23)36)27-28(32(41)39(31(27)40)22-10-3-2-4-11-22)29-24-13-9-15-34-30(24)38(35-29)18-8-7-17-37-19-16-33-21-37/h2-6,9-16,19-21H,7-8,17-18H2,1H3
InChIKeyHCDLHDDEQURONN-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.08
Rot. Bonds8

About 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione

3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 45269166) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione
PubChem CID45269166
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Name3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C32H27N7O2/c1-36-20-25(23-12-5-6-14-26(23)36)27-28(32(41)39(31(27)40)22-10-3-2-4-11-22)29-24-13-9-15-34-30(24)38(35-29)18-8-7-17-37-19-16-33-21-37/h2-6,9-16,19-21H,7-8,17-18H2,1H3
InChIKeyHCDLHDDEQURONN-UHFFFAOYSA-N
XLogP5.08
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Pimitespib
CID 67501411
7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937
5-Methyl-3-(1-Methyl-1h-Imidazol-5-Yl)-7-(2-Methylpropyl)-2-(Naphthalen-1-Ylmethyl)-2h-Pyrazolo[3,4-D]pyrimidine-4,6(5h,7h)-Dione
CID 57383474
3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501021
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964576
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione (CID 45269166) is 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione?
The InChIKey is HCDLHDDEQURONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-36-20-25(23-12-5-6-14-26(23)36)27-28(32(41)39(31(27)40)22-10-3-2-4-11-22)29-24-13-9-15-34-30(24)38(35-29)18-8-7-17-37-19-16-33-21-37/h2-6,9-16,19-21H,7-8,17-18H2,1H3.
What are the key properties of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione?
3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 541.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 45269166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).