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

C22H20ClF2N5O2S — CID 130435138

IUPACN-[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
SMILESC[C@H]1[C@@H]2[C@@]1(/C=C/C(N)=O)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C22H20ClF2N5O2S/c1-11-18-21(10-24,30-20(27)33-22(11,18)7-6-17(26)31)14-8-13(3-4-15(14)25)29-19(32)16-5-2-12(23)9-28-16/h2-9,11,18H,10H2,1H3,(H2,26,31)(H2,27,30)(H,29,32)/b7-6+/t11-,18-,21+,22-/m0/s1
InChIKeyRHQZTBGYWLGHLY-PFLJTLBXSA-N
MW491.95 g/mol
LogP3.40
Rot. Bonds6

About 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

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 (PubChem CID 130435138) has the molecular formula C22H20ClF2N5O2S and a molecular weight of 491.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID130435138
Molecular FormulaC22H20ClF2N5O2S
Molecular Weight491.95 g/mol
Exact Mass491.10
IUPAC NameN-[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
SMILESC[C@H]1[C@@H]2[C@@]1(/C=C/C(N)=O)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C22H20ClF2N5O2S/c1-11-18-21(10-24,30-20(27)33-22(11,18)7-6-17(26)31)14-8-13(3-4-15(14)25)29-19(32)16-5-2-12(23)9-28-16/h2-9,11,18H,10H2,1H3,(H2,26,31)(H2,27,30)(H,29,32)/b7-6+/t11-,18-,21+,22-/m0/s1
InChIKeyRHQZTBGYWLGHLY-PFLJTLBXSA-N
XLogP3.40
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435014
(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-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 145015850
(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
CID 118866434
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
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
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
CID 118242033
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130434952
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-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435270
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H]2[C@@]1(/C=C/C(N)=O)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F.
What is the InChIKey of 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?
The InChIKey is RHQZTBGYWLGHLY-PFLJTLBXSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2S/c1-11-18-21(10-24,30-20(27)33-22(11,18)7-6-17(26)31)14-8-13(3-4-15(14)25)29-19(32)16-5-2-12(23)9-28-16/h2-9,11,18H,10H2,1H3,(H2,26,31)(H2,27,30)(H,29,32)/b7-6+/t11-,18-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130435138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).