N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide

C19H17ClF2N4O3 — CID 85468892

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1
InChIInChI=1S/C19H17ClF2N4O3/c1-28-10-5-13(20)16(24-7-10)17(27)25-9-2-3-14(22)11(4-9)19(8-21)12-6-15(12)29-18(23)26-19/h2-5,7,12,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t12-,15+,19+/m0/s1
InChIKeyAKQCEODAEGEBAE-IOHHAYIISA-N
MW422.82 g/mol
LogP3.03
Rot. Bonds5

About N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide (PubChem CID 85468892) has the molecular formula C19H17ClF2N4O3 and a molecular weight of 422.82 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
PubChem CID85468892
Molecular FormulaC19H17ClF2N4O3
Molecular Weight422.82 g/mol
Exact Mass422.10
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1
InChIInChI=1S/C19H17ClF2N4O3/c1-28-10-5-13(20)16(24-7-10)17(27)25-9-2-3-14(22)11(4-9)19(8-21)12-6-15(12)29-18(23)26-19/h2-5,7,12,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t12-,15+,19+/m0/s1
InChIKeyAKQCEODAEGEBAE-IOHHAYIISA-N
XLogP3.03
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[(4S)-2-amino-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 145991785
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 89870630
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
CID 89870632
N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-3-methoxypyridine-2-carboxamide
CID 89974894
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 118866133
CID 118866737
CID 118866737
N-[3-[(3S,4aR,7aS)-2-amino-3,4a-difluoro-3-methyl-5,7-dihydro-4H-furo[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126591378

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide (CID 85468892) is N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The InChIKey is AKQCEODAEGEBAE-IOHHAYIISA-N. The full InChI is InChI=1S/C19H17ClF2N4O3/c1-28-10-5-13(20)16(24-7-10)17(27)25-9-2-3-14(22)11(4-9)19(8-21)12-6-15(12)29-18(23)26-19/h2-5,7,12,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t12-,15+,19+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide has a molecular weight of 422.82 g/mol, XLogP of 3.03, 5 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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 85468892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).