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

C20H18F3N7O — CID 139357006

IUPAC(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
SMILESC[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H](c2ccn[nH]2)O1
InChIInChI=1S/C20H18F3N7O/c1-12-9-29(11-17(31-12)15-5-7-26-28-15)19-24-6-4-14(27-19)16-8-25-18-3-2-13(10-30(16)18)20(21,22)23/h2-8,10,12,17H,9,11H2,1H3,(H,26,28)/t12-,17-/m0/s1
InChIKeyGMOAUQUZWUKGLR-SJCJKPOMSA-N
MW429.41 g/mol
LogP3.50
Rot. Bonds3

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

(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine (PubChem CID 139357006) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
PubChem CID139357006
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
SMILESC[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H](c2ccn[nH]2)O1
InChIInChI=1S/C20H18F3N7O/c1-12-9-29(11-17(31-12)15-5-7-26-28-15)19-24-6-4-14(27-19)16-8-25-18-3-2-13(10-30(16)18)20(21,22)23/h2-8,10,12,17H,9,11H2,1H3,(H,26,28)/t12-,17-/m0/s1
InChIKeyGMOAUQUZWUKGLR-SJCJKPOMSA-N
XLogP3.50
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine (CID 139357006) is (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine is C[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H](c2ccn[nH]2)O1.
What is the InChIKey of (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The InChIKey is GMOAUQUZWUKGLR-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-12-9-29(11-17(31-12)15-5-7-26-28-15)19-24-6-4-14(27-19)16-8-25-18-3-2-13(10-30(16)18)20(21,22)23/h2-8,10,12,17H,9,11H2,1H3,(H,26,28)/t12-,17-/m0/s1.
What are the key properties of (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine has a molecular weight of 429.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 139357006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).