[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate

C21H16F4N6O3 — CID 10140408

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)N=C(N)N)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C21H16F4N6O3/c22-11-5-6-12(15(25)8-11)17-10(9-34-21(33)30-19(26)27)4-7-16(29-17)31(20(28)32)18-13(23)2-1-3-14(18)24/h1-8H,9H2,(H2,28,32)(H4,26,27,30,33)
InChIKeyJTFKDRYUQASCBT-UHFFFAOYSA-N
MW476.39 g/mol
LogP3.43
Rot. Bonds5

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 10140408) has the molecular formula C21H16F4N6O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID10140408
Molecular FormulaC21H16F4N6O3
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)N=C(N)N)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C21H16F4N6O3/c22-11-5-6-12(15(25)8-11)17-10(9-34-21(33)30-19(26)27)4-7-16(29-17)31(20(28)32)18-13(23)2-1-3-14(18)24/h1-8H,9H2,(H2,28,32)(H4,26,27,30,33)
InChIKeyJTFKDRYUQASCBT-UHFFFAOYSA-N
XLogP3.43
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 10140408) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(=O)N(c1ccc(COC(=O)N=C(N)N)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 N-(diaminomethylidene)carbamate?
The InChIKey is JTFKDRYUQASCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3/c22-11-5-6-12(15(25)8-11)17-10(9-34-21(33)30-19(26)27)4-7-16(29-17)31(20(28)32)18-13(23)2-1-3-14(18)24/h1-8H,9H2,(H2,28,32)(H4,26,27,30,33).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 476.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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 N-(diaminomethylidene)carbamate is sourced from PubChem (CID 10140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).