5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide

C21H18F2N4O3 — CID 118248996

IUPAC5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide
SMILESCOc1ncc(-c2ccnc(NC(C)=O)c2)cc1C(=O)N(C)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-16(20(30-3)25-11-14)21(29)27(2)18-5-4-15(22)10-17(18)23/h4-11H,1-3H3,(H,24,26,28)
InChIKeyHBCMPTBCOFVSMF-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.67
Rot. Bonds5

About 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide

5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 118248996) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide
PubChem CID118248996
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide
SMILESCOc1ncc(-c2ccnc(NC(C)=O)c2)cc1C(=O)N(C)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-16(20(30-3)25-11-14)21(29)27(2)18-5-4-15(22)10-17(18)23/h4-11H,1-3H3,(H,24,26,28)
InChIKeyHBCMPTBCOFVSMF-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 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide (CID 118248996) is 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide is COc1ncc(-c2ccnc(NC(C)=O)c2)cc1C(=O)N(C)c1ccc(F)cc1F.
What is the InChIKey of 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is HBCMPTBCOFVSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-12(28)26-19-9-13(6-7-24-19)14-8-16(20(30-3)25-11-14)21(29)27(2)18-5-4-15(22)10-17(18)23/h4-11H,1-3H3,(H,24,26,28).
What are the key properties of 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide?
5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide 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 5-(2-acetamido-4-pyridinyl)-N-(2,4-difluorophenyl)-2-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 118248996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).