2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C25H25FN6O3 — CID 162151560

IUPAC2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1
InChIInChI=1S/C25H25FN6O3/c1-29-10-12-30(13-11-29)24-9-4-18-15-31(16-22(18)28-24)25(33)14-21-23(32(34)35)8-7-20(27-21)17-2-5-19(26)6-3-17/h2-9H,10-16H2,1H3
InChIKeyNOQAUCUQZPPWBH-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.03
Rot. Bonds5

About 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 162151560) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID162151560
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1
InChIInChI=1S/C25H25FN6O3/c1-29-10-12-30(13-11-29)24-9-4-18-15-31(16-22(18)28-24)25(33)14-21-23(32(34)35)8-7-20(27-21)17-2-5-19(26)6-3-17/h2-9H,10-16H2,1H3
InChIKeyNOQAUCUQZPPWBH-UHFFFAOYSA-N
XLogP3.03
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 162151560) is 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is NOQAUCUQZPPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-29-10-12-30(13-11-29)24-9-4-18-15-31(16-22(18)28-24)25(33)14-21-23(32(34)35)8-7-20(27-21)17-2-5-19(26)6-3-17/h2-9H,10-16H2,1H3.
What are the key properties of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 476.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 162151560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).