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

C20H20F2N4O3 — CID 144698762

IUPACN-[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
SMILESCC(F)[C@]1(c2cc(NC(=O)c3ccc(=O)n(C)c3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H20F2N4O3/c1-10(21)20(14-8-16(14)29-19(23)25-20)13-7-12(4-5-15(13)22)24-18(28)11-3-6-17(27)26(2)9-11/h3-7,9-10,14,16H,8H2,1-2H3,(H2,23,25)(H,24,28)/t10?,14-,16+,20+/m0/s1
InChIKeyZIQPAAPFAKKVAC-JSZORWCCSA-N
MW402.40 g/mol
LogP2.06
Rot. Bonds4

About 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

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 (PubChem CID 144698762) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144698762
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC NameN-[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
SMILESCC(F)[C@]1(c2cc(NC(=O)c3ccc(=O)n(C)c3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H20F2N4O3/c1-10(21)20(14-8-16(14)29-19(23)25-20)13-7-12(4-5-15(13)22)24-18(28)11-3-6-17(27)26(2)9-11/h3-7,9-10,14,16H,8H2,1-2H3,(H2,23,25)(H,24,28)/t10?,14-,16+,20+/m0/s1
InChIKeyZIQPAAPFAKKVAC-JSZORWCCSA-N
XLogP2.06
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-fluorophenyl]-5-chloro-3-propan-2-ylpyridine-2-carboxamide
CID 90414815
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]-3-phenylprop-2-ynamide
CID 90413072
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-[(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-(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,5R,6R)-3-amino-5-ethynyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399637
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-[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
1-methyl-6-oxo-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 110693057
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-6-oxopyridine-3-carboxamide
CID 110693119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)[C@]1(c2cc(NC(=O)c3ccc(=O)n(C)c3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZIQPAAPFAKKVAC-JSZORWCCSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-10(21)20(14-8-16(14)29-19(23)25-20)13-7-12(4-5-15(13)22)24-18(28)11-3-6-17(27)26(2)9-11/h3-7,9-10,14,16H,8H2,1-2H3,(H2,23,25)(H,24,28)/t10?,14-,16+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.40 g/mol, XLogP of 2.06, 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,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 is sourced from PubChem (CID 144698762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).