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

C21H18F3N5O2 — CID 123334123

IUPACN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2(C(F)F)N=C(N)OC3CCC32)c1
InChIInChI=1S/C21H18F3N5O2/c1-10-6-11(8-25)9-27-17(10)18(30)28-12-2-4-15(22)14(7-12)21(19(23)24)13-3-5-16(13)31-20(26)29-21/h2,4,6-7,9,13,16,19H,3,5H2,1H3,(H2,26,29)(H,28,30)
InChIKeySSWDERQNBSIOKS-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.24
Rot. Bonds4

About 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

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 (PubChem CID 123334123) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 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-cyano-3-methylpyridine-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-cyano-3-methylpyridine-2-carboxamide
PubChem CID123334123
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2(C(F)F)N=C(N)OC3CCC32)c1
InChIInChI=1S/C21H18F3N5O2/c1-10-6-11(8-25)9-27-17(10)18(30)28-12-2-4-15(22)14(7-12)21(19(23)24)13-3-5-16(13)31-20(26)29-21/h2,4,6-7,9,13,16,19H,3,5H2,1H3,(H2,26,29)(H,28,30)
InChIKeySSWDERQNBSIOKS-UHFFFAOYSA-N
XLogP3.24
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
N-[3-[(1R,6S,7S)-4-amino-6-(difluoromethyl)-3-oxa-2,5-diazabicyclo[5.1.0]oct-4-en-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755017
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-[(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-[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-[(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-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 89451719
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloro-3-propan-2-ylpyridine-2-carboxamide
CID 90414815
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-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
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

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-cyano-3-methylpyridine-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-cyano-3-methylpyridine-2-carboxamide (CID 123334123) is 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.
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-cyano-3-methylpyridine-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-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2(C(F)F)N=C(N)OC3CCC32)c1.
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-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is SSWDERQNBSIOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-10-6-11(8-25)9-27-17(10)18(30)28-12-2-4-15(22)14(7-12)21(19(23)24)13-3-5-16(13)31-20(26)29-21/h2,4,6-7,9,13,16,19H,3,5H2,1H3,(H2,26,29)(H,28,30).
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-cyano-3-methylpyridine-2-carboxamide?
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 has a molecular weight of 429.40 g/mol, XLogP of 3.24, 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-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 123334123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).