2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid

C19H17F6N5O4 — CID 137082683

IUPAC2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C19H17F6N5O4/c20-18(21,22)9-6-26-10(5-8(9)17(33)34)30-3-1-7(2-4-30)13-11-12(19(23,24)25)14(31)16(32)27-15(11)29-28-13/h5-7,12,14,31H,1-4H2,(H,33,34)(H2,27,28,29,32)/t12-,14-/m1/s1
InChIKeyIBZNCEVECIEYDM-TZMCWYRMSA-N
MW493.36 g/mol
LogP2.86
Rot. Bonds3

About 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid

2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 137082683) has the molecular formula C19H17F6N5O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID137082683
Molecular FormulaC19H17F6N5O4
Molecular Weight493.36 g/mol
Exact Mass493.12
IUPAC Name2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C19H17F6N5O4/c20-18(21,22)9-6-26-10(5-8(9)17(33)34)30-3-1-7(2-4-30)13-11-12(19(23,24)25)14(31)16(32)27-15(11)29-28-13/h5-7,12,14,31H,1-4H2,(H,33,34)(H2,27,28,29,32)/t12-,14-/m1/s1
InChIKeyIBZNCEVECIEYDM-TZMCWYRMSA-N
XLogP2.86
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid with MolForge

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Related Compounds

(4S,5S)-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082609
5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082694
(4R)-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137148060
benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 137082658
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 163608330
(6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 159345147
(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082594
4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one
CID 163472513
3-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228912
(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082596
2-(cyclobutylamino)-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 165489324
5-chloro-2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 114919590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid (CID 137082683) is 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is IBZNCEVECIEYDM-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H17F6N5O4/c20-18(21,22)9-6-26-10(5-8(9)17(33)34)30-3-1-7(2-4-30)13-11-12(19(23,24)25)14(31)16(32)27-15(11)29-28-13/h5-7,12,14,31H,1-4H2,(H,33,34)(H2,27,28,29,32)/t12-,14-/m1/s1.
What are the key properties of 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid?
2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 493.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 137082683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).