3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde

C28H28F2N6O5 — CID 154630035

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde
SMILESCCN1CCN(c2ccc(Nc3cc4c(-c5c(F)c(OC)cc(OC)c5F)c(C=O)[nH]c4cn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C28H28F2N6O5/c1-4-34-7-9-35(10-8-34)16-5-6-18(21(11-16)36(38)39)33-24-12-17-19(14-31-24)32-20(15-37)25(17)26-27(29)22(40-2)13-23(41-3)28(26)30/h5-6,11-15,32H,4,7-10H2,1-3H3,(H,31,33)
InChIKeyJIZIWZMNSZKMRN-UHFFFAOYSA-N
MW566.57 g/mol
LogP5.13
Rot. Bonds9

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde

3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde (PubChem CID 154630035) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde
PubChem CID154630035
Molecular FormulaC28H28F2N6O5
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde
SMILESCCN1CCN(c2ccc(Nc3cc4c(-c5c(F)c(OC)cc(OC)c5F)c(C=O)[nH]c4cn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C28H28F2N6O5/c1-4-34-7-9-35(10-8-34)16-5-6-18(21(11-16)36(38)39)33-24-12-17-19(14-31-24)32-20(15-37)25(17)26-27(29)22(40-2)13-23(41-3)28(26)30/h5-6,11-15,32H,4,7-10H2,1-3H3,(H,31,33)
InChIKeyJIZIWZMNSZKMRN-UHFFFAOYSA-N
XLogP5.13
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde?
The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde (CID 154630035) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde?
The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde is CCN1CCN(c2ccc(Nc3cc4c(-c5c(F)c(OC)cc(OC)c5F)c(C=O)[nH]c4cn3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde?
The InChIKey is JIZIWZMNSZKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-4-34-7-9-35(10-8-34)16-5-6-18(21(11-16)36(38)39)33-24-12-17-19(14-31-24)32-20(15-37)25(17)26-27(29)22(40-2)13-23(41-3)28(26)30/h5-6,11-15,32H,4,7-10H2,1-3H3,(H,31,33).
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde has a molecular weight of 566.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 154630035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).