N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide

C21H18F2N4O3 — CID 118249427

IUPACN-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide
SMILESCOc1ncc(-c2ccnc(NC(C)=O)c2)cc1N(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-18(20(30-3)25-11-14)27(2)21(29)16-5-4-15(22)10-17(16)23/h4-11H,1-3H3,(H,24,26,28)
InChIKeySEAZRQMGVNLEFS-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.67
Rot. Bonds5

About N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide

N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide (PubChem CID 118249427) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide
PubChem CID118249427
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide
SMILESCOc1ncc(-c2ccnc(NC(C)=O)c2)cc1N(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-18(20(30-3)25-11-14)27(2)21(29)16-5-4-15(22)10-17(16)23/h4-11H,1-3H3,(H,24,26,28)
InChIKeySEAZRQMGVNLEFS-UHFFFAOYSA-N
XLogP3.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide (CID 118249427) is N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide is COc1ncc(-c2ccnc(NC(C)=O)c2)cc1N(C)C(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide?
The InChIKey is SEAZRQMGVNLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-18(20(30-3)25-11-14)27(2)21(29)16-5-4-15(22)10-17(16)23/h4-11H,1-3H3,(H,24,26,28).
What are the key properties of N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide?
N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide has a molecular weight of 412.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-acetamido-4-pyridinyl)-2-methoxy-3-pyridinyl]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 118249427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).