3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

C27H23F2N5O3 — CID 122190828

IUPAC3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)ncn2)cc1
InChIInChI=1S/C27H23F2N5O3/c1-37-21-9-7-20(8-10-21)34-25-15-24(32-16-33-25)17-2-4-18(5-3-17)26(35)30-12-13-31-27(36)19-6-11-22(28)23(29)14-19/h2-11,14-16H,12-13H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)
InChIKeyIWFQALWXNDBTPE-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.33
Rot. Bonds9

About 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (PubChem CID 122190828) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
PubChem CID122190828
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC Name3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)ncn2)cc1
InChIInChI=1S/C27H23F2N5O3/c1-37-21-9-7-20(8-10-21)34-25-15-24(32-16-33-25)17-2-4-18(5-3-17)26(35)30-12-13-31-27(36)19-6-11-22(28)23(29)14-19/h2-11,14-16H,12-13H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)
InChIKeyIWFQALWXNDBTPE-UHFFFAOYSA-N
XLogP4.33
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (CID 122190828) is 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)ncn2)cc1.
What is the InChIKey of 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The InChIKey is IWFQALWXNDBTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-37-21-9-7-20(8-10-21)34-25-15-24(32-16-33-25)17-2-4-18(5-3-17)26(35)30-12-13-31-27(36)19-6-11-22(28)23(29)14-19/h2-11,14-16H,12-13H2,1H3,(H,30,35)(H,31,36)(H,32,33,34).
What are the key properties of 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide has a molecular weight of 503.51 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 122190828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).