N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide

C22H26FN5O4S — CID 85471777

IUPACN-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(C)C4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C22H26FN5O4S/c1-13-7-15(32-4)9-25-18(13)19(29)26-14-5-6-17(23)16(8-14)21(2)12-33(30,31)22(20(24)27-21)10-28(3)11-22/h5-9H,10-12H2,1-4H3,(H2,24,27)(H,26,29)/t21-/m0/s1
InChIKeyQUTMFPZGOBVBDF-NRFANRHFSA-N
MW475.55 g/mol
LogP1.48
Rot. Bonds4

About N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide

N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide (PubChem CID 85471777) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
PubChem CID85471777
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC NameN-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(C)C4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C22H26FN5O4S/c1-13-7-15(32-4)9-25-18(13)19(29)26-14-5-6-17(23)16(8-14)21(2)12-33(30,31)22(20(24)27-21)10-28(3)11-22/h5-9H,10-12H2,1-4H3,(H2,24,27)(H,26,29)/t21-/m0/s1
InChIKeyQUTMFPZGOBVBDF-NRFANRHFSA-N
XLogP1.48
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide (CID 85471777) is N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(C)C4)C(N)=N3)c2)c(C)c1.
What is the InChIKey of N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The InChIKey is QUTMFPZGOBVBDF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-13-7-15(32-4)9-25-18(13)19(29)26-14-5-6-17(23)16(8-14)21(2)12-33(30,31)22(20(24)27-21)10-28(3)11-22/h5-9H,10-12H2,1-4H3,(H2,24,27)(H,26,29)/t21-/m0/s1.
What are the key properties of N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 85471777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).