[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

C25H22F4N6O3 — CID 10165368

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)/N=C/N2CCNCC2)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C25H22F4N6O3/c26-16-5-6-17(20(29)12-16)22-15(13-38-25(37)32-14-34-10-8-31-9-11-34)4-7-21(33-22)35(24(30)36)23-18(27)2-1-3-19(23)28/h1-7,12,14,31H,8-11,13H2,(H2,30,36)/b32-14+
InChIKeyGRFBWGLAOJFXRK-HIWRWHBISA-N
MW530.48 g/mol
LogP4.09
Rot. Bonds6

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (PubChem CID 10165368) has the molecular formula C25H22F4N6O3 and a molecular weight of 530.48 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
PubChem CID10165368
Molecular FormulaC25H22F4N6O3
Molecular Weight530.48 g/mol
Exact Mass530.17
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)/N=C/N2CCNCC2)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C25H22F4N6O3/c26-16-5-6-17(20(29)12-16)22-15(13-38-25(37)32-14-34-10-8-31-9-11-34)4-7-21(33-22)35(24(30)36)23-18(27)2-1-3-19(23)28/h1-7,12,14,31H,8-11,13H2,(H2,30,36)/b32-14+
InChIKeyGRFBWGLAOJFXRK-HIWRWHBISA-N
XLogP4.09
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 459874
benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
US8592410, Comparator 4
CID 59635627
US8592410, Comparator 2
CID 59635702
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554645
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134554655
4-(5-cyano-8-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 71119328
(2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-(2-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 90282927
(2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 90283031
benzyl N-[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]carbamate
CID 172454714
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[2-(trifluoromethoxymethyl)phenyl]urea
CID 71590323
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl acetate
CID 9802905

Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (CID 10165368) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is NC(=O)N(c1ccc(COC(=O)/N=C/N2CCNCC2)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The InChIKey is GRFBWGLAOJFXRK-HIWRWHBISA-N. The full InChI is InChI=1S/C25H22F4N6O3/c26-16-5-6-17(20(29)12-16)22-15(13-38-25(37)32-14-34-10-8-31-9-11-34)4-7-21(33-22)35(24(30)36)23-18(27)2-1-3-19(23)28/h1-7,12,14,31H,8-11,13H2,(H2,30,36)/b32-14+.
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate has a molecular weight of 530.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is sourced from PubChem (CID 10165368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).