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

C21H18F3N5O2 — CID 126755341

IUPACN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3CC32)c1
InChIInChI=1S/C21H18F3N5O2/c1-9-4-12(28-18(30)17-10(2)3-11(7-25)8-27-17)5-14(16(9)22)21(19(23)24)13-6-15(13)31-20(26)29-21/h3-5,8,13,15,19H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13?,15-,21+/m1/s1
InChIKeyIHAUPMSNDMWWEF-MUZZAQLWSA-N
MW429.40 g/mol
LogP3.16
Rot. Bonds4

About 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

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 (PubChem CID 126755341) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126755341
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3CC32)c1
InChIInChI=1S/C21H18F3N5O2/c1-9-4-12(28-18(30)17-10(2)3-11(7-25)8-27-17)5-14(16(9)22)21(19(23)24)13-6-15(13)31-20(26)29-21/h3-5,8,13,15,19H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13?,15-,21+/m1/s1
InChIKeyIHAUPMSNDMWWEF-MUZZAQLWSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-3,5-dichloropyridine-2-carboxamide
CID 90413435
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]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
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-[(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,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-[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-cyanopyridine-2-carboxamide
CID 123540419
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-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-3-propan-2-ylpyridine-2-carboxamide
CID 118359397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3CC32)c1.
What is the InChIKey of 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?
The InChIKey is IHAUPMSNDMWWEF-MUZZAQLWSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-9-4-12(28-18(30)17-10(2)3-11(7-25)8-27-17)5-14(16(9)22)21(19(23)24)13-6-15(13)31-20(26)29-21/h3-5,8,13,15,19H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13?,15-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 429.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126755341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).