N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide

C20H18ClFN4O2 — CID 170715516

IUPACN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)cc2F)ncc1Cl
InChIInChI=1S/C20H18ClFN4O2/c1-28-18-9-19(24-10-16(18)21)25-20(27)8-14-5-4-13(7-17(14)22)15-3-2-6-26(11-15)12-23/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,24,25,27)
InChIKeyLIVJOFOTZFBVGQ-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.63
Rot. Bonds5

About N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide

N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide (PubChem CID 170715516) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide
PubChem CID170715516
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC NameN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)cc2F)ncc1Cl
InChIInChI=1S/C20H18ClFN4O2/c1-28-18-9-19(24-10-16(18)21)25-20(27)8-14-5-4-13(7-17(14)22)15-3-2-6-26(11-15)12-23/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,24,25,27)
InChIKeyLIVJOFOTZFBVGQ-UHFFFAOYSA-N
XLogP3.63
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide (CID 170715516) is N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide is COc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)cc2F)ncc1Cl.
What is the InChIKey of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The InChIKey is LIVJOFOTZFBVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-28-18-9-19(24-10-16(18)21)25-20(27)8-14-5-4-13(7-17(14)22)15-3-2-6-26(11-15)12-23/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,24,25,27).
What are the key properties of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide?
N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide has a molecular weight of 400.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 170715516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).