N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C22H27F2N5O3S — CID 118661958

IUPACN-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1CCC2(CC1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)CS2(O)O
InChIInChI=1S/C22H27F2N5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12,31-32H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
InChIKeyUUVIUFNRVQPPQW-NRFANRHFSA-N
MW479.55 g/mol
LogP3.41
Rot. Bonds3

About N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 118661958) has the molecular formula C22H27F2N5O3S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID118661958
Molecular FormulaC22H27F2N5O3S
Molecular Weight479.55 g/mol
Exact Mass479.18
IUPAC NameN-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1CCC2(CC1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)CS2(O)O
InChIInChI=1S/C22H27F2N5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12,31-32H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
InChIKeyUUVIUFNRVQPPQW-NRFANRHFSA-N
XLogP3.41
TPSA124.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953
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-[(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
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 54579581
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-[(6R)-8-amino-6-methyl-5H-imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123998272
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
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-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 88594175
N-[3-[4-amino-2-(difluoromethyl)-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 121353289

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 118661958) is N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)CS2(O)O.
What is the InChIKey of N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is UUVIUFNRVQPPQW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27F2N5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12,31-32H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 3.41, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 118661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).