[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

C30H30F4N8O3 — CID 10304624

IUPAC[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESO=C(/N=C/N1CCNCC1)OCc1ccc(N(C(=O)/N=C/N2CCNCC2)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C30H30F4N8O3/c31-21-5-6-22(25(34)16-21)27-20(17-45-30(44)38-19-41-14-10-36-11-15-41)4-7-26(39-27)42(28-23(32)2-1-3-24(28)33)29(43)37-18-40-12-8-35-9-13-40/h1-7,16,18-19,35-36H,8-15,17H2/b37-18+,38-19+
InChIKeyNDYNRTWYKDTAFR-AARWIRLVSA-N
MW626.62 g/mol
LogP4.07
Rot. Bonds7

About [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (PubChem CID 10304624) has the molecular formula C30H30F4N8O3 and a molecular weight of 626.62 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
PubChem CID10304624
Molecular FormulaC30H30F4N8O3
Molecular Weight626.62 g/mol
Exact Mass626.24
IUPAC Name[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESO=C(/N=C/N1CCNCC1)OCc1ccc(N(C(=O)/N=C/N2CCNCC2)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C30H30F4N8O3/c31-21-5-6-22(25(34)16-21)27-20(17-45-30(44)38-19-41-14-10-36-11-15-41)4-7-26(39-27)42(28-23(32)2-1-3-24(28)33)29(43)37-18-40-12-8-35-9-13-40/h1-7,16,18-19,35-36H,8-15,17H2/b37-18+,38-19+
InChIKeyNDYNRTWYKDTAFR-AARWIRLVSA-N
XLogP4.07
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The IUPAC name of [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (CID 10304624) is [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The canonical SMILES for [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is O=C(/N=C/N1CCNCC1)OCc1ccc(N(C(=O)/N=C/N2CCNCC2)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The InChIKey is NDYNRTWYKDTAFR-AARWIRLVSA-N. The full InChI is InChI=1S/C30H30F4N8O3/c31-21-5-6-22(25(34)16-21)27-20(17-45-30(44)38-19-41-14-10-36-11-15-41)4-7-26(39-27)42(28-23(32)2-1-3-24(28)33)29(43)37-18-40-12-8-35-9-13-40/h1-7,16,18-19,35-36H,8-15,17H2/b37-18+,38-19+.
What are the key properties of [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate has a molecular weight of 626.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is sourced from PubChem (CID 10304624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).