[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate

C21H17ClF2N4O3 — CID 10114570

IUPAC[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C21H17ClF2N4O3/c22-14-5-1-4-12(13(14)11-31-19(29)10-25)17-8-3-9-18(27-17)28(21(26)30)20-15(23)6-2-7-16(20)24/h1-9H,10-11,25H2,(H2,26,30)
InChIKeyUTZGBTQTMWELCE-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.90
Rot. Bonds6

About [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate

[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate (PubChem CID 10114570) has the molecular formula C21H17ClF2N4O3 and a molecular weight of 446.84 g/mol. Its IUPAC name is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate
PubChem CID10114570
Molecular FormulaC21H17ClF2N4O3
Molecular Weight446.84 g/mol
Exact Mass446.10
IUPAC Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C21H17ClF2N4O3/c22-14-5-1-4-12(13(14)11-31-19(29)10-25)17-8-3-9-18(27-17)28(21(26)30)20-15(23)6-2-7-16(20)24/h1-9H,10-11,25H2,(H2,26,30)
InChIKeyUTZGBTQTMWELCE-UHFFFAOYSA-N
XLogP3.90
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate?
The IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate (CID 10114570) is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate.
What is the SMILES notation for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate?
The canonical SMILES for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate is NCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1.
What is the InChIKey of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate?
The InChIKey is UTZGBTQTMWELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3/c22-14-5-1-4-12(13(14)11-31-19(29)10-25)17-8-3-9-18(27-17)28(21(26)30)20-15(23)6-2-7-16(20)24/h1-9H,10-11,25H2,(H2,26,30).
What are the key properties of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate?
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate has a molecular weight of 446.84 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-aminoacetate is sourced from PubChem (CID 10114570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).