N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C21H22F2N4O3S — CID 89419856

IUPACN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
InChIKeyDMEAWTNLOAGORR-FQEVSTJZSA-N
MW448.50 g/mol
LogP2.93
Rot. Bonds3

About N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 89419856) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID89419856
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
InChIKeyDMEAWTNLOAGORR-FQEVSTJZSA-N
XLogP2.93
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 89419856) is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is DMEAWTNLOAGORR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 89419856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).