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

C21H20F3N7O — CID 139344554

IUPAC(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1[nH]ncc1[C@@H]1C[C@@H](O)CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C21H20F3N7O/c1-12-16(7-27-29-12)13-6-15(32)11-30(9-13)19-4-5-25-20(28-19)17-8-26-18-3-2-14(10-31(17)18)21(22,23)24/h2-5,7-8,10,13,15,32H,6,9,11H2,1H3,(H,27,29)/t13-,15-/m1/s1
InChIKeyQYCMMZBMIAEQTJ-UKRRQHHQSA-N
MW443.43 g/mol
LogP3.20
Rot. Bonds3

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

(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 139344554) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID139344554
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1[nH]ncc1[C@@H]1C[C@@H](O)CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C21H20F3N7O/c1-12-16(7-27-29-12)13-6-15(32)11-30(9-13)19-4-5-25-20(28-19)17-8-26-18-3-2-14(10-31(17)18)21(22,23)24/h2-5,7-8,10,13,15,32H,6,9,11H2,1H3,(H,27,29)/t13-,15-/m1/s1
InChIKeyQYCMMZBMIAEQTJ-UKRRQHHQSA-N
XLogP3.20
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol (CID 139344554) is (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol is Cc1[nH]ncc1[C@@H]1C[C@@H](O)CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is QYCMMZBMIAEQTJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-16(7-27-29-12)13-6-15(32)11-30(9-13)19-4-5-25-20(28-19)17-8-26-18-3-2-14(10-31(17)18)21(22,23)24/h2-5,7-8,10,13,15,32H,6,9,11H2,1H3,(H,27,29)/t13-,15-/m1/s1.
What are the key properties of (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol?
(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 443.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 139344554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).