ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate

C21H15F4N3O3 — CID 58223566

IUPACethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H15F4N3O3/c1-2-31-20(29)13-8-9-17(27-18(13)12-7-6-11(22)10-16(12)25)28(21(26)30)19-14(23)4-3-5-15(19)24/h3-10H,2H2,1H3,(H2,26,30)
InChIKeyBDUMCJNTWABLOM-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.70
Rot. Bonds5

About ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate

ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate (PubChem CID 58223566) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
PubChem CID58223566
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Nameethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H15F4N3O3/c1-2-31-20(29)13-8-9-17(27-18(13)12-7-6-11(22)10-16(12)25)28(21(26)30)19-14(23)4-3-5-15(19)24/h3-10H,2H2,1H3,(H2,26,30)
InChIKeyBDUMCJNTWABLOM-UHFFFAOYSA-N
XLogP4.70
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10341154
CID 10341154
CID 283477
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CID 5330818
CID 5330818
CID 971446
CID 971446
CID 1257338
CID 1257338
CID 2473907
CID 2473907
CID 3244970
CID 3244970
CID 3393240
CID 3393240
CID 3644194
CID 3644194
CID 3841301
CID 3841301
CID 6469443
CID 6469443
CID 15669491
CID 15669491

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate (CID 58223566) is ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The InChIKey is BDUMCJNTWABLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-2-31-20(29)13-8-9-17(27-18(13)12-7-6-11(22)10-16(12)25)28(21(26)30)19-14(23)4-3-5-15(19)24/h3-10H,2H2,1H3,(H2,26,30).
What are the key properties of ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate has a molecular weight of 433.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 58223566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).