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

C26H25FN6O6S — CID 91869946

IUPACN-[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
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(c5ccc([N+](=O)[O-])cc5)C4)C(N)=N3)c2)nc1
InChIInChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1
InChIKeyRMHMIIGNGBLSOY-VWLOTQADSA-N
MW568.59 g/mol
LogP2.65
Rot. Bonds6

About 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

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 (PubChem CID 91869946) has the molecular formula C26H25FN6O6S and a molecular weight of 568.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91869946
Molecular FormulaC26H25FN6O6S
Molecular Weight568.59 g/mol
Exact Mass568.15
IUPAC NameN-[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
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(c5ccc([N+](=O)[O-])cc5)C4)C(N)=N3)c2)nc1
InChIInChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1
InChIKeyRMHMIIGNGBLSOY-VWLOTQADSA-N
XLogP2.65
TPSA170.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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-(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-(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
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
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
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
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-[(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-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 118662266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(c5ccc([N+](=O)[O-])cc5)C4)C(N)=N3)c2)nc1.
What is the InChIKey of 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?
The InChIKey is RMHMIIGNGBLSOY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 568.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91869946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).