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

C18H17F3N6O2 — CID 136962930

IUPAC5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)13-12-14(25-26-16(12)24-17(29)15(13)28)10-1-3-27(4-2-10)11-5-9(6-22)7-23-8-11/h5,7-8,10,13,15,28H,1-4H2,(H2,24,25,26,29)/t13-,15-/m1/s1
InChIKeyKBYRPOAKLSKEQK-UKRRQHHQSA-N
MW406.37 g/mol
LogP2.02
Rot. Bonds2

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

5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 136962930) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID136962930
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)13-12-14(25-26-16(12)24-17(29)15(13)28)10-1-3-27(4-2-10)11-5-9(6-22)7-23-8-11/h5,7-8,10,13,15,28H,1-4H2,(H2,24,25,26,29)/t13-,15-/m1/s1
InChIKeyKBYRPOAKLSKEQK-UKRRQHHQSA-N
XLogP2.02
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 136962930) is 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1.
What is the InChIKey of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KBYRPOAKLSKEQK-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)13-12-14(25-26-16(12)24-17(29)15(13)28)10-1-3-27(4-2-10)11-5-9(6-22)7-23-8-11/h5,7-8,10,13,15,28H,1-4H2,(H2,24,25,26,29)/t13-,15-/m1/s1.
What are the key properties of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 406.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 136962930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).