N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C20H16F3N5O2 — CID 123540419

IUPACN-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)N=C(N)OC4CCC43)c2)nc1
InChIInChI=1S/C20H16F3N5O2/c21-14-4-2-11(27-17(29)15-5-1-10(8-24)9-26-15)7-13(14)20(18(22)23)12-3-6-16(12)30-19(25)28-20/h1-2,4-5,7,9,12,16,18H,3,6H2,(H2,25,28)(H,27,29)
InChIKeyBBIXGBKYTKZCRG-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.93
Rot. Bonds4

About N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 123540419) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID123540419
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC NameN-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)N=C(N)OC4CCC43)c2)nc1
InChIInChI=1S/C20H16F3N5O2/c21-14-4-2-11(27-17(29)15-5-1-10(8-24)9-26-15)7-13(14)20(18(22)23)12-3-6-16(12)30-19(25)28-20/h1-2,4-5,7,9,12,16,18H,3,6H2,(H2,25,28)(H,27,29)
InChIKeyBBIXGBKYTKZCRG-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-chlorophenyl]-5-cyanopyridine-2-carboxamide
CID 123933124
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-[6-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 123709425
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 57495992
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1H-pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53262140
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 90401292
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
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-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-3-yn-2-yloxypyrazine-2-carboxamide
CID 90412962

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 123540419) is N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)N=C(N)OC4CCC43)c2)nc1.
What is the InChIKey of N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is BBIXGBKYTKZCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-14-4-2-11(27-17(29)15-5-1-10(8-24)9-26-15)7-13(14)20(18(22)23)12-3-6-16(12)30-19(25)28-20/h1-2,4-5,7,9,12,16,18H,3,6H2,(H2,25,28)(H,27,29).
What are the key properties of N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 415.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 123540419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).