N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide

C18H18ClF3N6O2 — CID 126755212

IUPACN-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)C[C@@H](NN)OC(N)=N2)c1F
InChIInChI=1S/C18H18ClF3N6O2/c1-8-4-10(26-15(29)12-3-2-9(19)7-25-12)5-11(14(8)20)18(16(21)22)6-13(28-24)30-17(23)27-18/h2-5,7,13,16,28H,6,24H2,1H3,(H2,23,27)(H,26,29)/t13-,18+/m0/s1
InChIKeyLSQBFVUXTBWLBD-SCLBCKFNSA-N
MW442.83 g/mol
LogP2.42
Rot. Bonds5

About N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide (PubChem CID 126755212) has the molecular formula C18H18ClF3N6O2 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
PubChem CID126755212
Molecular FormulaC18H18ClF3N6O2
Molecular Weight442.83 g/mol
Exact Mass442.11
IUPAC NameN-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)C[C@@H](NN)OC(N)=N2)c1F
InChIInChI=1S/C18H18ClF3N6O2/c1-8-4-10(26-15(29)12-3-2-9(19)7-25-12)5-11(14(8)20)18(16(21)22)6-13(28-24)30-17(23)27-18/h2-5,7,13,16,28H,6,24H2,1H3,(H2,23,27)(H,26,29)/t13-,18+/m0/s1
InChIKeyLSQBFVUXTBWLBD-SCLBCKFNSA-N
XLogP2.42
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4S,6S)-2-amino-4-(difluoromethyl)-6-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399717
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-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-fluoropyridine-2-carboxamide
CID 90372913
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-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide
CID 123752170
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147629450
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-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
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-[(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
N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 90373417
N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435270

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide (CID 126755212) is N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide is Cc1cc(NC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)C[C@@H](NN)OC(N)=N2)c1F.
What is the InChIKey of N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is LSQBFVUXTBWLBD-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H18ClF3N6O2/c1-8-4-10(26-15(29)12-3-2-9(19)7-25-12)5-11(14(8)20)18(16(21)22)6-13(28-24)30-17(23)27-18/h2-5,7,13,16,28H,6,24H2,1H3,(H2,23,27)(H,26,29)/t13-,18+/m0/s1.
What are the key properties of N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 442.83 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,6S)-2-amino-4-(difluoromethyl)-6-hydrazinyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 126755212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).