6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide

C18H13F2IN6O — CID 170223621

IUPAC6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)I)ccc(C#N)c2F)nc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C18H13F2IN6O/c1-9-16(18(28)25-11-6-24-27(2)8-11)26-13(7-23-9)14-12(17(20)21)4-3-10(5-22)15(14)19/h3-4,6-8,17H,1-2H3,(H,25,28)
InChIKeyVAWVFAWPTZDVSJ-UHFFFAOYSA-N
MW494.24 g/mol
LogP3.85
Rot. Bonds4

About 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide

6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide (PubChem CID 170223621) has the molecular formula C18H13F2IN6O and a molecular weight of 494.24 g/mol. Its IUPAC name is 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
PubChem CID170223621
Molecular FormulaC18H13F2IN6O
Molecular Weight494.24 g/mol
Exact Mass494.02
IUPAC Name6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)I)ccc(C#N)c2F)nc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C18H13F2IN6O/c1-9-16(18(28)25-11-6-24-27(2)8-11)26-13(7-23-9)14-12(17(20)21)4-3-10(5-22)15(14)19/h3-4,6-8,17H,1-2H3,(H,25,28)
InChIKeyVAWVFAWPTZDVSJ-UHFFFAOYSA-N
XLogP3.85
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[(1S)-1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 175938723
6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-N-[1-[1-[5-methyl-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide;ethane
CID 162520335
6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520063
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898817
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520166
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[5-chloro-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520227
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520478
N-[1-[(1R)-1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
CID 175938704
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898700
4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 60749610
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 175938718
6-methyl-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 43074255

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide (CID 170223621) is 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)I)ccc(C#N)c2F)nc1C(=O)Nc1cnn(C)c1.
What is the InChIKey of 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is VAWVFAWPTZDVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2IN6O/c1-9-16(18(28)25-11-6-24-27(2)8-11)26-13(7-23-9)14-12(17(20)21)4-3-10(5-22)15(14)19/h3-4,6-8,17H,1-2H3,(H,25,28).
What are the key properties of 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide?
6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 494.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 170223621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).