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

C20H19F3N8 — CID 139343936

IUPAC3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESC[C@H]1C[C@H](c2cn[nH]c2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H19F3N8/c1-12-4-13(14-5-27-28-6-14)10-30(9-12)17-2-3-24-19(29-17)15-7-26-18-8-25-16(11-31(15)18)20(21,22)23/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,27,28)/t12-,13-/m0/s1
InChIKeyXVBOZJWWYZROFO-STQMWFEESA-N
MW428.42 g/mol
LogP3.56
Rot. Bonds3

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

3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139343936) has the molecular formula C20H19F3N8 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139343936
Molecular FormulaC20H19F3N8
Molecular Weight428.42 g/mol
Exact Mass428.17
IUPAC Name3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESC[C@H]1C[C@H](c2cn[nH]c2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H19F3N8/c1-12-4-13(14-5-27-28-6-14)10-30(9-12)17-2-3-24-19(29-17)15-7-26-18-8-25-16(11-31(15)18)20(21,22)23/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,27,28)/t12-,13-/m0/s1
InChIKeyXVBOZJWWYZROFO-STQMWFEESA-N
XLogP3.56
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139343936) is 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is C[C@H]1C[C@H](c2cn[nH]c2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is XVBOZJWWYZROFO-STQMWFEESA-N. The full InChI is InChI=1S/C20H19F3N8/c1-12-4-13(14-5-27-28-6-14)10-30(9-12)17-2-3-24-19(29-17)15-7-26-18-8-25-16(11-31(15)18)20(21,22)23/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,27,28)/t12-,13-/m0/s1.
What are the key properties of 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 428.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139343936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).