N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C19H18F2N4O3S — CID 71531969

IUPACN-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(N)=N1
InChIInChI=1S/C19H18F2N4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyNBFRITZBPLSEGT-SFHVURJKSA-N
MW420.44 g/mol
LogP2.15
Rot. Bonds3

About N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 71531969) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID71531969
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC NameN-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(N)=N1
InChIInChI=1S/C19H18F2N4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyNBFRITZBPLSEGT-SFHVURJKSA-N
XLogP2.15
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 71531969) is N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(N)=N1.
What is the InChIKey of N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is NBFRITZBPLSEGT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 71531969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).