N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide

C17H9ClF4N4O — CID 87924083

IUPACN-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCc1c(F)c(F)c(Cl)c(-c2cnc(NC(=O)c3ccncc3F)cn2)c1F
InChIInChI=1S/C17H9ClF4N4O/c1-7-14(20)12(13(18)16(22)15(7)21)10-5-25-11(6-24-10)26-17(27)8-2-3-23-4-9(8)19/h2-6H,1H3,(H,25,26,27)
InChIKeyJWNXRFUZCRRVIL-UHFFFAOYSA-N
MW396.73 g/mol
LogP4.31
Rot. Bonds3

About N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide

N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 87924083) has the molecular formula C17H9ClF4N4O and a molecular weight of 396.73 g/mol. Its IUPAC name is N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID87924083
Molecular FormulaC17H9ClF4N4O
Molecular Weight396.73 g/mol
Exact Mass396.04
IUPAC NameN-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCc1c(F)c(F)c(Cl)c(-c2cnc(NC(=O)c3ccncc3F)cn2)c1F
InChIInChI=1S/C17H9ClF4N4O/c1-7-14(20)12(13(18)16(22)15(7)21)10-5-25-11(6-24-10)26-17(27)8-2-3-23-4-9(8)19/h2-6H,1H3,(H,25,26,27)
InChIKeyJWNXRFUZCRRVIL-UHFFFAOYSA-N
XLogP4.31
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide (CID 87924083) is N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide is Cc1c(F)c(F)c(Cl)c(-c2cnc(NC(=O)c3ccncc3F)cn2)c1F.
What is the InChIKey of N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is JWNXRFUZCRRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4O/c1-7-14(20)12(13(18)16(22)15(7)21)10-5-25-11(6-24-10)26-17(27)8-2-3-23-4-9(8)19/h2-6H,1H3,(H,25,26,27).
What are the key properties of N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 396.73 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-3,4,6-trifluoro-5-methylphenyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 87924083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).