N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

C20H17F5N4O2S — CID 126488010

IUPACN-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
SMILESCc1cc(OC(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC3CC32)c1
InChIInChI=1S/C20H17F5N4O2S/c1-8-2-10(31-18(24)25)6-27-16(8)17(30)28-9-3-12(15(23)13(22)4-9)20(7-21)11-5-14(11)32-19(26)29-20/h2-4,6,11,14,18H,5,7H2,1H3,(H2,26,29)(H,28,30)/t11?,14?,20-/m0/s1
InChIKeyXEVQSOCSRWVLIF-DORAOKQJSA-N
MW472.44 g/mol
LogP4.14
Rot. Bonds6

About N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (PubChem CID 126488010) has the molecular formula C20H17F5N4O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
PubChem CID126488010
Molecular FormulaC20H17F5N4O2S
Molecular Weight472.44 g/mol
Exact Mass472.10
IUPAC NameN-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
SMILESCc1cc(OC(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC3CC32)c1
InChIInChI=1S/C20H17F5N4O2S/c1-8-2-10(31-18(24)25)6-27-16(8)17(30)28-9-3-12(15(23)13(22)4-9)20(7-21)11-5-14(11)32-19(26)29-20/h2-4,6,11,14,18H,5,7H2,1H3,(H2,26,29)(H,28,30)/t11?,14?,20-/m0/s1
InChIKeyXEVQSOCSRWVLIF-DORAOKQJSA-N
XLogP4.14
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6R)-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015610
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126488172
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488754
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
CID 118866266
N-[3-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488522
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118242049
N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
CID 145015626
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
CID 139564364
N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866670
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488613

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (CID 126488010) is N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is Cc1cc(OC(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC3CC32)c1.
What is the InChIKey of N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The InChIKey is XEVQSOCSRWVLIF-DORAOKQJSA-N. The full InChI is InChI=1S/C20H17F5N4O2S/c1-8-2-10(31-18(24)25)6-27-16(8)17(30)28-9-3-12(15(23)13(22)4-9)20(7-21)11-5-14(11)32-19(26)29-20/h2-4,6,11,14,18H,5,7H2,1H3,(H2,26,29)(H,28,30)/t11?,14?,20-/m0/s1.
What are the key properties of N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide has a molecular weight of 472.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 126488010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).