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

C21H20ClF3N4O2 — CID 90414815

IUPACN-[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
SMILESCC(C)c1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C21H20ClF3N4O2/c1-9(2)12-5-10(22)8-27-17(12)18(30)28-11-3-4-15(23)13(6-11)21(19(24)25)14-7-16(14)31-20(26)29-21/h3-6,8-9,14,16,19H,7H2,1-2H3,(H2,26,29)(H,28,30)/t14-,16+,21+/m0/s1
InChIKeySPPMAGBUKCBTQD-CMPZQBNXSA-N
MW452.86 g/mol
LogP4.44
Rot. Bonds5

About 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

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 (PubChem CID 90414815) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90414815
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC NameN-[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
SMILESCC(C)c1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C21H20ClF3N4O2/c1-9(2)12-5-10(22)8-27-17(12)18(30)28-11-3-4-15(23)13(6-11)21(19(24)25)14-7-16(14)31-20(26)29-21/h3-6,8-9,14,16,19H,7H2,1-2H3,(H2,26,29)(H,28,30)/t14-,16+,21+/m0/s1
InChIKeySPPMAGBUKCBTQD-CMPZQBNXSA-N
XLogP4.44
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-(1-fluoroethyl)-1,3-oxazole-4-carboxamide
CID 90412782
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 90413093
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
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-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
N-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 144698762
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
CID 90413072
N-[3-[(4R,5S)-2-amino-4-(difluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-3-methylpyrazine-2-carboxamide
CID 118242055
(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 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?
The InChIKey is SPPMAGBUKCBTQD-CMPZQBNXSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-9(2)12-5-10(22)8-27-17(12)18(30)28-11-3-4-15(23)13(6-11)21(19(24)25)14-7-16(14)31-20(26)29-21/h3-6,8-9,14,16,19H,7H2,1-2H3,(H2,26,29)(H,28,30)/t14-,16+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90414815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).