(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C20H22F6N6O2 — CID 137082648

IUPAC(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F6N6O2/c1-8(2)16-27-10(19(21,22)23)7-11(28-16)32-5-3-9(4-6-32)14-12-13(20(24,25)26)15(33)18(34)29-17(12)31-30-14/h7-9,13,15,33H,3-6H2,1-2H3,(H2,29,30,31,34)/t13-,15+/m0/s1
InChIKeyTZPBCZSNZYQIRK-DZGCQCFKSA-N
MW492.42 g/mol
LogP3.68
Rot. Bonds3

About (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082648) has the molecular formula C20H22F6N6O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID137082648
Molecular FormulaC20H22F6N6O2
Molecular Weight492.42 g/mol
Exact Mass492.17
IUPAC Name(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F6N6O2/c1-8(2)16-27-10(19(21,22)23)7-11(28-16)32-5-3-9(4-6-32)14-12-13(20(24,25)26)15(33)18(34)29-17(12)31-30-14/h7-9,13,15,33H,3-6H2,1-2H3,(H2,29,30,31,34)/t13-,15+/m0/s1
InChIKeyTZPBCZSNZYQIRK-DZGCQCFKSA-N
XLogP3.68
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082648) is (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CC(C)c1nc(N2CCC(c3[nH]nc4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is TZPBCZSNZYQIRK-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22F6N6O2/c1-8(2)16-27-10(19(21,22)23)7-11(28-16)32-5-3-9(4-6-32)14-12-13(20(24,25)26)15(33)18(34)29-17(12)31-30-14/h7-9,13,15,33H,3-6H2,1-2H3,(H2,29,30,31,34)/t13-,15+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 492.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).