1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C19H25IN6O — CID 68766476

IUPAC1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(C[C@@H]1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(I)c23)CC1
InChIInChI=1S/C19H25IN6O/c20-18-16-17(14(12-3-4-12)11-22-19(16)24-23-18)26-8-6-25(7-9-26)15(27)10-13-2-1-5-21-13/h11-13,21H,1-10H2,(H,22,23,24)/t13-/m0/s1
InChIKeyZPVGBUURFXLGPV-ZDUSSCGKSA-N
MW480.35 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 68766476) has the molecular formula C19H25IN6O and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID68766476
Molecular FormulaC19H25IN6O
Molecular Weight480.35 g/mol
Exact Mass480.11
IUPAC Name1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(C[C@@H]1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(I)c23)CC1
InChIInChI=1S/C19H25IN6O/c20-18-16-17(14(12-3-4-12)11-22-19(16)24-23-18)26-8-6-25(7-9-26)15(27)10-13-2-1-5-21-13/h11-13,21H,1-10H2,(H,22,23,24)/t13-/m0/s1
InChIKeyZPVGBUURFXLGPV-ZDUSSCGKSA-N
XLogP2.23
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 68766476) is 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is O=C(C[C@@H]1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(I)c23)CC1.
What is the InChIKey of 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is ZPVGBUURFXLGPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25IN6O/c20-18-16-17(14(12-3-4-12)11-22-19(16)24-23-18)26-8-6-25(7-9-26)15(27)10-13-2-1-5-21-13/h11-13,21H,1-10H2,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 480.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 68766476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).