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

C20H16F3N5O2 — CID 90441914

IUPACN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(CF)N=C(N)O[C@H]3C[C@H]32)c1
InChIInChI=1S/C20H16F3N5O2/c1-9-2-10(6-24)7-26-17(9)18(29)27-11-3-13(16(23)14(22)4-11)20(8-21)12-5-15(12)30-19(25)28-20/h2-4,7,12,15H,5,8H2,1H3,(H2,25,28)(H,27,29)/t12-,15+,20-/m1/s1
InChIKeyGZZFXSHHFLNZPZ-UFAGZECESA-N
MW415.38 g/mol
LogP2.69
Rot. Bonds4

About 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

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 (PubChem CID 90441914) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90441914
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC NameN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(CF)N=C(N)O[C@H]3C[C@H]32)c1
InChIInChI=1S/C20H16F3N5O2/c1-9-2-10(6-24)7-26-17(9)18(29)27-11-3-13(16(23)14(22)4-11)20(8-21)12-5-15(12)30-19(25)28-20/h2-4,7,12,15H,5,8H2,1H3,(H2,25,28)(H,27,29)/t12-,15+,20-/m1/s1
InChIKeyGZZFXSHHFLNZPZ-UFAGZECESA-N
XLogP2.69
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755341
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
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-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 122581894
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159856902
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166685669
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(CF)N=C(N)O[C@H]3C[C@H]32)c1.
What is the InChIKey of 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?
The InChIKey is GZZFXSHHFLNZPZ-UFAGZECESA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-9-2-10(6-24)7-26-17(9)18(29)27-11-3-13(16(23)14(22)4-11)20(8-21)12-5-15(12)30-19(25)28-20/h2-4,7,12,15H,5,8H2,1H3,(H2,25,28)(H,27,29)/t12-,15+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90441914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).