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

C20H19F3N8O — CID 139350997

IUPAC(3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1[nH]ncc1[C@@H]1C[C@H](O)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H19F3N8O/c1-11-14(5-27-29-11)12-4-13(32)9-30(8-12)17-2-3-24-19(28-17)15-6-26-18-7-25-16(10-31(15)18)20(21,22)23/h2-3,5-7,10,12-13,32H,4,8-9H2,1H3,(H,27,29)/t12-,13+/m1/s1
InChIKeyYXURGGVRDICUDB-OLZOCXBDSA-N
MW444.42 g/mol
LogP2.59
Rot. Bonds3

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

(3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 139350997) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID139350997
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name(3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1[nH]ncc1[C@@H]1C[C@H](O)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H19F3N8O/c1-11-14(5-27-29-11)12-4-13(32)9-30(8-12)17-2-3-24-19(28-17)15-6-26-18-7-25-16(10-31(15)18)20(21,22)23/h2-3,5-7,10,12-13,32H,4,8-9H2,1H3,(H,27,29)/t12-,13+/m1/s1
InChIKeyYXURGGVRDICUDB-OLZOCXBDSA-N
XLogP2.59
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol (CID 139350997) is (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol is Cc1[nH]ncc1[C@@H]1C[C@H](O)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is YXURGGVRDICUDB-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-11-14(5-27-29-11)12-4-13(32)9-30(8-12)17-2-3-24-19(28-17)15-6-26-18-7-25-16(10-31(15)18)20(21,22)23/h2-3,5-7,10,12-13,32H,4,8-9H2,1H3,(H,27,29)/t12-,13+/m1/s1.
What are the key properties of (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
(3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 444.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 139350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).