N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C20H20ClFN4O3S — CID 144538900

IUPACN-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)C12CCOCC2
InChIInChI=1S/C20H20ClFN4O3S/c21-12-1-4-16(24-10-12)18(27)25-13-2-3-15(22)14(9-13)17-11-30(28)20(19(23)26-17)5-7-29-8-6-20/h1-4,9-10,17H,5-8,11H2,(H2,23,26)(H,25,27)
InChIKeyPWUNMOJJKRZFGK-UHFFFAOYSA-N
MW450.92 g/mol
LogP2.84
Rot. Bonds3

About N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 144538900) has the molecular formula C20H20ClFN4O3S and a molecular weight of 450.92 g/mol. Its IUPAC name is N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID144538900
Molecular FormulaC20H20ClFN4O3S
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC NameN-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)C12CCOCC2
InChIInChI=1S/C20H20ClFN4O3S/c21-12-1-4-16(24-10-12)18(27)25-13-2-3-15(22)14(9-13)17-11-30(28)20(19(23)26-17)5-7-29-8-6-20/h1-4,9-10,17H,5-8,11H2,(H2,23,26)(H,25,27)
InChIKeyPWUNMOJJKRZFGK-UHFFFAOYSA-N
XLogP2.84
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-[3-[(1S,2R,5R)-4-amino-5-(fluoromethyl)-6-formyl-2-methyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144786110
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519
N-[3-(3-amino-2-methyl-1-oxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394977
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-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 159711309
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
N-[5-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 66861955
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 146531534
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 126633940

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 144538900) is N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide is NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)C12CCOCC2.
What is the InChIKey of N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is PWUNMOJJKRZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c21-12-1-4-16(24-10-12)18(27)25-13-2-3-15(22)14(9-13)17-11-30(28)20(19(23)26-17)5-7-29-8-6-20/h1-4,9-10,17H,5-8,11H2,(H2,23,26)(H,25,27).
What are the key properties of N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 144538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).