3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

C20H18F4N8 — CID 139343606

IUPAC3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESC[C@H]1C[C@H](c2cn[nH]c2F)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H18F4N8/c1-11-4-12(13-5-28-30-18(13)21)9-31(8-11)16-2-3-25-19(29-16)14-6-27-17-7-26-15(10-32(14)17)20(22,23)24/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,30)/t11-,12-/m0/s1
InChIKeyWBFKPFIVCJFQPG-RYUDHWBXSA-N
MW446.41 g/mol
LogP3.70
Rot. Bonds3

About 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139343606) has the molecular formula C20H18F4N8 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139343606
Molecular FormulaC20H18F4N8
Molecular Weight446.41 g/mol
Exact Mass446.16
IUPAC Name3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESC[C@H]1C[C@H](c2cn[nH]c2F)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H18F4N8/c1-11-4-12(13-5-28-30-18(13)21)9-31(8-11)16-2-3-25-19(29-16)14-6-27-17-7-26-15(10-32(14)17)20(22,23)24/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,30)/t11-,12-/m0/s1
InChIKeyWBFKPFIVCJFQPG-RYUDHWBXSA-N
XLogP3.70
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139343606) is 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is C[C@H]1C[C@H](c2cn[nH]c2F)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is WBFKPFIVCJFQPG-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H18F4N8/c1-11-4-12(13-5-28-30-18(13)21)9-31(8-11)16-2-3-25-19(29-16)14-6-27-17-7-26-15(10-32(14)17)20(22,23)24/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,30)/t11-,12-/m0/s1.
What are the key properties of 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 446.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,5S)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139343606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).