N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide

C18H16ClF4N5O2 — CID 78322074

IUPACN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1cnc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C18H16ClF4N5O2/c1-8-3-9(19)6-25-13(8)15(29)27-10-4-11(14(20)26-7-10)17(2)5-12(18(21,22)23)30-16(24)28-17/h3-4,6-7,12H,5H2,1-2H3,(H2,24,28)(H,27,29)/t12-,17-/m0/s1
InChIKeyOYOWKRLQEBXXFF-SJCJKPOMSA-N
MW445.80 g/mol
LogP3.71
Rot. Bonds3

About N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide

N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide (PubChem CID 78322074) has the molecular formula C18H16ClF4N5O2 and a molecular weight of 445.80 g/mol. Its IUPAC name is N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide
PubChem CID78322074
Molecular FormulaC18H16ClF4N5O2
Molecular Weight445.80 g/mol
Exact Mass445.09
IUPAC NameN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1cnc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C18H16ClF4N5O2/c1-8-3-9(19)6-25-13(8)15(29)27-10-4-11(14(20)26-7-10)17(2)5-12(18(21,22)23)30-16(24)28-17/h3-4,6-7,12H,5H2,1-2H3,(H2,24,28)(H,27,29)/t12-,17-/m0/s1
InChIKeyOYOWKRLQEBXXFF-SJCJKPOMSA-N
XLogP3.71
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

example 92 (WO2012095521)
CID 50913216
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53241150
CID 54577822
CID 54577822
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67463314
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 50991508
CID 53230332
CID 53230332
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53241151
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53241709
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 53241710
CID 53241825
CID 53241825
N-[3-[(3R)-5-amino-3-methyl-6,7-dihydro-2H-1,4-oxazepin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 54577358
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-3,5-dichloropyridine-2-carboxamide
CID 71273898

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide (CID 78322074) is N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide is Cc1cc(Cl)cnc1C(=O)Nc1cnc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1.
What is the InChIKey of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide?
The InChIKey is OYOWKRLQEBXXFF-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H16ClF4N5O2/c1-8-3-9(19)6-25-13(8)15(29)27-10-4-11(14(20)26-7-10)17(2)5-12(18(21,22)23)30-16(24)28-17/h3-4,6-7,12H,5H2,1-2H3,(H2,24,28)(H,27,29)/t12-,17-/m0/s1.
What are the key properties of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide?
N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide has a molecular weight of 445.80 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-chloro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 78322074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).