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

C21H19ClF2N4O3S — CID 144786110

IUPACN-[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
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)[C@@]2(CF)C(C=O)CC1S2=O
InChIInChI=1S/C21H19ClF2N4O3S/c1-20(17-6-11(9-29)21(10-23,32(17)31)19(25)28-20)14-7-13(3-4-15(14)24)27-18(30)16-5-2-12(22)8-26-16/h2-5,7-9,11,17H,6,10H2,1H3,(H2,25,28)(H,27,30)/t11?,17?,20-,21-,32?/m1/s1
InChIKeyMULBEIXFDLOFBO-IWYKZLOSSA-N
MW480.92 g/mol
LogP2.76
Rot. Bonds5

About 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

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 (PubChem CID 144786110) has the molecular formula C21H19ClF2N4O3S and a molecular weight of 480.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144786110
Molecular FormulaC21H19ClF2N4O3S
Molecular Weight480.92 g/mol
Exact Mass480.08
IUPAC NameN-[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
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)[C@@]2(CF)C(C=O)CC1S2=O
InChIInChI=1S/C21H19ClF2N4O3S/c1-20(17-6-11(9-29)21(10-23,32(17)31)19(25)28-20)14-7-13(3-4-15(14)24)27-18(30)16-5-2-12(22)8-26-16/h2-5,7-9,11,17H,6,10H2,1H3,(H2,25,28)(H,27,30)/t11?,17?,20-,21-,32?/m1/s1
InChIKeyMULBEIXFDLOFBO-IWYKZLOSSA-N
XLogP2.76
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 144786096
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
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-[(2S)-6-amino-4-(2-fluoroethylimino)-2,5,5-trimethyl-3H-pyridin-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144715667
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
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-(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
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-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-N,N-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866335
N-[3-[(1S,5S,6S,7S)-3-amino-1-[(E)-3-amino-3-oxoprop-1-enyl]-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)[C@@]2(CF)C(C=O)CC1S2=O.
What is the InChIKey of 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?
The InChIKey is MULBEIXFDLOFBO-IWYKZLOSSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3S/c1-20(17-6-11(9-29)21(10-23,32(17)31)19(25)28-20)14-7-13(3-4-15(14)24)27-18(30)16-5-2-12(22)8-26-16/h2-5,7-9,11,17H,6,10H2,1H3,(H2,25,28)(H,27,30)/t11?,17?,20-,21-,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.92 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144786110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).