N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C34H34F6N8O2 — CID 157227629

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/2C17H17F3N4O/c18-17(19,20)12-7-21-15(22-8-12)24-13-3-1-11(2-4-13)16-6-5-14(9-25-16)23-10-16;18-17(19,20)14-7-22-15(8-21-14)24-12-3-1-11(2-4-12)16-6-5-13(9-25-16)23-10-16/h1-4,7-8,14,23H,5-6,9-10H2,(H,21,22,24);1-4,7-8,13,23H,5-6,9-10H2,(H,22,24)
InChIKeyATSJJYSTKUKFPC-UHFFFAOYSA-N
MW700.69 g/mol
LogP6.43
Rot. Bonds6

About N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 157227629) has the molecular formula C34H34F6N8O2 and a molecular weight of 700.69 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID157227629
Molecular FormulaC34H34F6N8O2
Molecular Weight700.69 g/mol
Exact Mass700.27
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/2C17H17F3N4O/c18-17(19,20)12-7-21-15(22-8-12)24-13-3-1-11(2-4-13)16-6-5-14(9-25-16)23-10-16;18-17(19,20)14-7-22-15(8-21-14)24-12-3-1-11(2-4-12)16-6-5-13(9-25-16)23-10-16/h1-4,7-8,14,23H,5-6,9-10H2,(H,21,22,24);1-4,7-8,13,23H,5-6,9-10H2,(H,22,24)
InChIKeyATSJJYSTKUKFPC-UHFFFAOYSA-N
XLogP6.43
TPSA118.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.69
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine 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

6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
2-(4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 52946246
5-[2-Morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 59507503
5-[2-Morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507730
US9663530, Example 36
CID 118541757
US9663530, Example 4
CID 118541778
6-(Phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]phenyl]pyrimidine-2,4-diamine
CID 11248629
4-[3,5-bis(4-fluorophenyl)imidazol-4-yl]-N-(4-morpholin-2-ylphenyl)pyrimidin-2-amine
CID 22722052
4',4'-difluoro-N-(5-piperazin-1-ylpyridin-2-yl)spiro[9-oxa-4,6,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene-8,1'-cyclohexane]-5-amine
CID 44252781
6-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-b]pyrazin-8-amine
CID 57561019
2-[4-[[2-(2-Methylpropoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-yl]amino]phenyl]propan-2-ol
CID 57561023
2-[2-(dimethylamino)ethoxymethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-amine
CID 57561030

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 157227629) is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1cnc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ATSJJYSTKUKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17F3N4O/c18-17(19,20)12-7-21-15(22-8-12)24-13-3-1-11(2-4-13)16-6-5-14(9-25-16)23-10-16;18-17(19,20)14-7-22-15(8-21-14)24-12-3-1-11(2-4-12)16-6-5-13(9-25-16)23-10-16/h1-4,7-8,14,23H,5-6,9-10H2,(H,21,22,24);1-4,7-8,13,23H,5-6,9-10H2,(H,22,24).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 700.69 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 157227629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).