N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C23H24FN5O3S — CID 71532072

IUPACN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C23H24FN5O3S/c1-22(14-33(31,32)23(21(26)29-22)9-3-2-4-10-23)17-11-16(6-7-18(17)24)28-20(30)19-8-5-15(12-25)13-27-19/h5-8,11,13H,2-4,9-10,14H2,1H3,(H2,26,29)(H,28,30)/t22-/m0/s1
InChIKeyWADSREMULXRZPV-QFIPXVFZSA-N
MW469.54 g/mol
LogP3.05
Rot. Bonds3

About N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 71532072) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID71532072
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C23H24FN5O3S/c1-22(14-33(31,32)23(21(26)29-22)9-3-2-4-10-23)17-11-16(6-7-18(17)24)28-20(30)19-8-5-15(12-25)13-27-19/h5-8,11,13H,2-4,9-10,14H2,1H3,(H2,26,29)(H,28,30)/t22-/m0/s1
InChIKeyWADSREMULXRZPV-QFIPXVFZSA-N
XLogP3.05
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 71532072) is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is WADSREMULXRZPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-22(14-33(31,32)23(21(26)29-22)9-3-2-4-10-23)17-11-16(6-7-18(17)24)28-20(30)19-8-5-15(12-25)13-27-19/h5-8,11,13H,2-4,9-10,14H2,1H3,(H2,26,29)(H,28,30)/t22-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 71532072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).