N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C32H30F6N8O2 — CID 162265138

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1
InChIInChI=1S/2C16H15F3N4O/c17-16(18,19)10-6-21-15(22-7-10)23-11-3-1-9(2-4-11)14-13-5-12(24-14)8-20-13;17-16(18,19)13-7-22-14(8-21-13)23-10-3-1-9(2-4-10)15-12-5-11(24-15)6-20-12/h1-4,6-7,12-14,20H,5,8H2,(H,21,22,23);1-4,7-8,11-12,15,20H,5-6H2,(H,22,23)/t12-,13-,14+;11-,12-,15+/m00/s1
InChIKeyZZUNDMKPTSBHPS-XPZQDZJRSA-N
MW672.63 g/mol
LogP6.08
Rot. Bonds6

About N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162265138) has the molecular formula C32H30F6N8O2 and a molecular weight of 672.63 g/mol. Its IUPAC name is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162265138
Molecular FormulaC32H30F6N8O2
Molecular Weight672.63 g/mol
Exact Mass672.24
IUPAC NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1
InChIInChI=1S/2C16H15F3N4O/c17-16(18,19)10-6-21-15(22-7-10)23-11-3-1-9(2-4-11)14-13-5-12(24-14)8-20-13;17-16(18,19)13-7-22-14(8-21-13)23-10-3-1-9(2-4-10)15-12-5-11(24-15)6-20-12/h1-4,6-7,12-14,20H,5,8H2,(H,21,22,23);1-4,7-8,11-12,15,20H,5-6H2,(H,22,23)/t12-,13-,14+;11-,12-,15+/m00/s1
InChIKeyZZUNDMKPTSBHPS-XPZQDZJRSA-N
XLogP6.08
TPSA118.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.63
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

US9663530, Example 36
CID 118541757
US9663530, Example 56
CID 118550737
US9663530, Example 62
CID 118550798
US9790230, Example 21
CID 129115592
US9790230, Example 23
CID 129115602
US9790230, Example 30
CID 129115605
US9790230, Example 31
CID 129115610
US9790230, Example 80
CID 129115618
US9790230, Example 83
CID 129115620
US9790230, Example 22
CID 129115640
4-[3,5-bis(4-fluorophenyl)imidazol-4-yl]-N-(4-morpholin-2-ylphenyl)pyrimidin-2-amine
CID 22722052
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine
CID 58877241

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162265138) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZZUNDMKPTSBHPS-XPZQDZJRSA-N. The full InChI is InChI=1S/2C16H15F3N4O/c17-16(18,19)10-6-21-15(22-7-10)23-11-3-1-9(2-4-11)14-13-5-12(24-14)8-20-13;17-16(18,19)13-7-22-14(8-21-13)23-10-3-1-9(2-4-10)15-12-5-11(24-15)6-20-12/h1-4,6-7,12-14,20H,5,8H2,(H,21,22,23);1-4,7-8,11-12,15,20H,5-6H2,(H,22,23)/t12-,13-,14+;11-,12-,15+/m00/s1.
What are the key properties of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 672.63 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).