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

C19H17ClF2N4O3 — CID 90414897

IUPACN-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
SMILESCOc1c(F)cc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(CF)N=C(N)O[C@H]2C[C@H]21
InChIInChI=1S/C19H17ClF2N4O3/c1-28-16-12(19(8-21)11-6-15(11)29-18(23)26-19)4-10(5-13(16)22)25-17(27)14-3-2-9(20)7-24-14/h2-5,7,11,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t11-,15+,19-/m1/s1
InChIKeyNOYKSAYHCYSSCZ-VZMUKZCBSA-N
MW422.82 g/mol
LogP3.03
Rot. Bonds5

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

N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide (PubChem CID 90414897) has the molecular formula C19H17ClF2N4O3 and a molecular weight of 422.82 g/mol. Its IUPAC name is N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
PubChem CID90414897
Molecular FormulaC19H17ClF2N4O3
Molecular Weight422.82 g/mol
Exact Mass422.10
IUPAC NameN-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
SMILESCOc1c(F)cc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(CF)N=C(N)O[C@H]2C[C@H]21
InChIInChI=1S/C19H17ClF2N4O3/c1-28-16-12(19(8-21)11-6-15(11)29-18(23)26-19)4-10(5-13(16)22)25-17(27)14-3-2-9(20)7-24-14/h2-5,7,11,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t11-,15+,19-/m1/s1
InChIKeyNOYKSAYHCYSSCZ-VZMUKZCBSA-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-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 122581894
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methylsulfanylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 149312015
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 159778258
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
CID 118242033
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-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 161170857

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide (CID 90414897) is N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide is COc1c(F)cc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(CF)N=C(N)O[C@H]2C[C@H]21.
What is the InChIKey of N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is NOYKSAYHCYSSCZ-VZMUKZCBSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3/c1-28-16-12(19(8-21)11-6-15(11)29-18(23)26-19)4-10(5-13(16)22)25-17(27)14-3-2-9(20)7-24-14/h2-5,7,11,15H,6,8H2,1H3,(H2,23,26)(H,25,27)/t11-,15+,19-/m1/s1.
What are the key properties of N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-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-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 90414897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).