[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate

C24H21F4N5O3 — CID 20596594

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate
SMILESNC(=O)N(c1ccc(COC(=O)N2CCNCC2)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C24H21F4N5O3/c25-15-5-6-16(19(28)12-15)21-14(13-36-24(35)32-10-8-30-9-11-32)4-7-20(31-21)33(23(29)34)22-17(26)2-1-3-18(22)27/h1-7,12,30H,8-11,13H2,(H2,29,34)
InChIKeyMDNCXANOBGMMME-UHFFFAOYSA-N
MW503.46 g/mol
LogP4.06
Rot. Bonds5

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate (PubChem CID 20596594) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate
PubChem CID20596594
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate
SMILESNC(=O)N(c1ccc(COC(=O)N2CCNCC2)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C24H21F4N5O3/c25-15-5-6-16(19(28)12-15)21-14(13-36-24(35)32-10-8-30-9-11-32)4-7-20(31-21)33(23(29)34)22-17(26)2-1-3-18(22)27/h1-7,12,30H,8-11,13H2,(H2,29,34)
InChIKeyMDNCXANOBGMMME-UHFFFAOYSA-N
XLogP4.06
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 piperazine-1-carboxylate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate (CID 20596594) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate is NC(=O)N(c1ccc(COC(=O)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 piperazine-1-carboxylate?
The InChIKey is MDNCXANOBGMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c25-15-5-6-16(19(28)12-15)21-14(13-36-24(35)32-10-8-30-9-11-32)4-7-20(31-21)33(23(29)34)22-17(26)2-1-3-18(22)27/h1-7,12,30H,8-11,13H2,(H2,29,34).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate has a molecular weight of 503.46 g/mol, XLogP of 4.06, 5 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 piperazine-1-carboxylate is sourced from PubChem (CID 20596594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).