N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C22H26FN5O4S — CID 123358742

IUPACN-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C3(N)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1
InChIInChI=1S/C22H26FN5O4S/c1-32-15-6-8-18(26-12-15)19(29)27-14-5-7-17(23)16(11-14)22(25)13-33(30,31)21(20(24)28-22)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13,25H2,1H3,(H2,24,28)(H,27,29)
InChIKeyLFZPUMMPGHPKJS-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.08
Rot. Bonds4

About N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123358742) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID123358742
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC NameN-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C3(N)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1
InChIInChI=1S/C22H26FN5O4S/c1-32-15-6-8-18(26-12-15)19(29)27-14-5-7-17(23)16(11-14)22(25)13-33(30,31)21(20(24)28-22)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13,25H2,1H3,(H2,24,28)(H,27,29)
InChIKeyLFZPUMMPGHPKJS-UHFFFAOYSA-N
XLogP2.08
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-[(7R)-9-amino-7-methyl-2-(4-nitrophenyl)-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 91869946
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89094924
N-[3-[(2R,5S)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118326732
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-[(7S)-5-amino-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118974572
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 123358742) is N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c(C3(N)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1.
What is the InChIKey of N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is LFZPUMMPGHPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-32-15-6-8-18(26-12-15)19(29)27-14-5-7-17(23)16(11-14)22(25)13-33(30,31)21(20(24)28-22)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13,25H2,1H3,(H2,24,28)(H,27,29).
What are the key properties of N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123358742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).