(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C19H21F5N4O2 — CID 139564317

IUPAC(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cccnc1NC1=CC=C(F)C(C)([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)C1
InChIInChI=1S/C19H21F5N4O2/c1-17(18(10-20)9-14(19(22,23)24)30-16(25)28-18)8-11(5-6-13(17)21)27-15-12(29-2)4-3-7-26-15/h3-7,14H,8-10H2,1-2H3,(H2,25,28)(H,26,27)/t14-,17?,18+/m0/s1
InChIKeySTWIJFUBVFFRFH-HXFVUSARSA-N
MW432.39 g/mol
LogP4.02
Rot. Bonds5

About (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 139564317) has the molecular formula C19H21F5N4O2 and a molecular weight of 432.39 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID139564317
Molecular FormulaC19H21F5N4O2
Molecular Weight432.39 g/mol
Exact Mass432.16
IUPAC Name(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cccnc1NC1=CC=C(F)C(C)([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)C1
InChIInChI=1S/C19H21F5N4O2/c1-17(18(10-20)9-14(19(22,23)24)30-16(25)28-18)8-11(5-6-13(17)21)27-15-12(29-2)4-3-7-26-15/h3-7,14H,8-10H2,1-2H3,(H2,25,28)(H,26,27)/t14-,17?,18+/m0/s1
InChIKeySTWIJFUBVFFRFH-HXFVUSARSA-N
XLogP4.02
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Related Compounds

[3-Ethoxy-5-(3-fluoro-phenyl)-pyridin-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 11267265
3-[3-(Benzyloxy)pyridin-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5020377
1-(3-Benzyloxy-2-pyridyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 11718015
(4S)-4-[2-[4-[(5-methoxy-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 56967603
(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxypyridin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 71550090
(5R)-5-(difluoromethyl)-5-[5-[(3-ethoxypyridin-2-yl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 71550219
(3R,6R)-3-[2-fluoro-5-[(3-methoxypyridin-2-yl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
CID 71550223
(5R)-5-[5-[[3-(difluoromethoxy)pyridin-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 71550368
(5R)-5-[5-[[3-(2,2-difluoroethoxy)pyridin-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 71550507
N*2*-[3-((R)-5-Amino-3-difluoromethyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-4-fluoro-phenyl]-3-methoxy-pyridine-2,5-diamine
CID 71550508
(4S,6S)-4-(2,3-difluoro-5-((3-methoxypyridin-2-yl)amino)phenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-2-amine
CID 86732266
(4S,6S)-4-[2-fluoro-5-[(3-methoxypyridin-2-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90373428

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 139564317) is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cccnc1NC1=CC=C(F)C(C)([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)C1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is STWIJFUBVFFRFH-HXFVUSARSA-N. The full InChI is InChI=1S/C19H21F5N4O2/c1-17(18(10-20)9-14(19(22,23)24)30-16(25)28-18)8-11(5-6-13(17)21)27-15-12(29-2)4-3-7-26-15/h3-7,14H,8-10H2,1-2H3,(H2,25,28)(H,26,27)/t14-,17?,18+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 432.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 139564317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).