(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H21F3N6O — CID 122184045

IUPAC(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1ccccc1-c1ncccn1)N1CC2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)19-11-30-20(12-29-19)31-17-10-14-6-7-18(17)32(13-14)22(33)16-5-2-1-4-15(16)21-27-8-3-9-28-21/h1-5,8-9,11-12,14,17-18H,6-7,10,13H2,(H,30,31)/t14?,17-,18?/m1/s1
InChIKeyNFCVBPAPRRTXCA-ZCDVPAHGSA-N
MW454.46 g/mol
LogP4.06
Rot. Bonds4

About (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 122184045) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID122184045
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1ccccc1-c1ncccn1)N1CC2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)19-11-30-20(12-29-19)31-17-10-14-6-7-18(17)32(13-14)22(33)16-5-2-1-4-15(16)21-27-8-3-9-28-21/h1-5,8-9,11-12,14,17-18H,6-7,10,13H2,(H,30,31)/t14?,17-,18?/m1/s1
InChIKeyNFCVBPAPRRTXCA-ZCDVPAHGSA-N
XLogP4.06
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 122184045) is (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1ccccc1-c1ncccn1)N1CC2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is NFCVBPAPRRTXCA-ZCDVPAHGSA-N. The full InChI is InChI=1S/C23H21F3N6O/c24-23(25,26)19-11-30-20(12-29-19)31-17-10-14-6-7-18(17)32(13-14)22(33)16-5-2-1-4-15(16)21-27-8-3-9-28-21/h1-5,8-9,11-12,14,17-18H,6-7,10,13H2,(H,30,31)/t14?,17-,18?/m1/s1.
What are the key properties of (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 122184045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).