fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C21H24F2N4OS — CID 142825318

IUPACfluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCF.CSc1ncc(C)c(-c2c[nH]c(C(=O)NCC3=CCC=C(C)C(F)=C3)c2)n1
InChIInChI=1S/C20H21FN4OS.CH3F/c1-12-5-4-6-14(7-16(12)21)10-23-19(26)17-8-15(11-22-17)18-13(2)9-24-20(25-18)27-3;1-2/h5-9,11,22H,4,10H2,1-3H3,(H,23,26);1H3
InChIKeyHVDOSICZCTZKBK-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.95
Rot. Bonds5

About fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide

fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 142825318) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Namefluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID142825318
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Namefluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCF.CSc1ncc(C)c(-c2c[nH]c(C(=O)NCC3=CCC=C(C)C(F)=C3)c2)n1
InChIInChI=1S/C20H21FN4OS.CH3F/c1-12-5-4-6-14(7-16(12)21)10-23-19(26)17-8-15(11-22-17)18-13(2)9-24-20(25-18)27-3;1-2/h5-9,11,22H,4,10H2,1-3H3,(H,23,26);1H3
InChIKeyHVDOSICZCTZKBK-UHFFFAOYSA-N
XLogP4.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 142825318) is fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide is CF.CSc1ncc(C)c(-c2c[nH]c(C(=O)NCC3=CCC=C(C)C(F)=C3)c2)n1.
What is the InChIKey of fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is HVDOSICZCTZKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS.CH3F/c1-12-5-4-6-14(7-16(12)21)10-23-19(26)17-8-15(11-22-17)18-13(2)9-24-20(25-18)27-3;1-2/h5-9,11,22H,4,10H2,1-3H3,(H,23,26);1H3.
What are the key properties of fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;N-[(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)methyl]-4-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142825318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).