3-fluoro-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-2-carbonitrile

C18H16F4N6O2 — CID 136962966

IUPAC3-fluoro-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-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1F
InChIInChI=1S/C18H16F4N6O2/c19-10-5-9(7-24-11(10)6-23)28-3-1-8(2-4-28)14-12-13(18(20,21)22)15(29)17(30)25-16(12)27-26-14/h5,7-8,13,15,29H,1-4H2,(H2,25,26,27,30)/t13-,15-/m1/s1
InChIKeyURAJTFCWGSQOFX-UKRRQHHQSA-N
MW424.36 g/mol
LogP2.16
Rot. Bonds2

About 3-fluoro-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-2-carbonitrile

3-fluoro-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-2-carbonitrile (PubChem CID 136962966) has the molecular formula C18H16F4N6O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-fluoro-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-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-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-2-carbonitrile
PubChem CID136962966
Molecular FormulaC18H16F4N6O2
Molecular Weight424.36 g/mol
Exact Mass424.13
IUPAC Name3-fluoro-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-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1F
InChIInChI=1S/C18H16F4N6O2/c19-10-5-9(7-24-11(10)6-23)28-3-1-8(2-4-28)14-12-13(18(20,21)22)15(29)17(30)25-16(12)27-26-14/h5,7-8,13,15,29H,1-4H2,(H2,25,26,27,30)/t13-,15-/m1/s1
InChIKeyURAJTFCWGSQOFX-UKRRQHHQSA-N
XLogP2.16
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-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-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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-2-carbonitrile?
The IUPAC name of 3-fluoro-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-2-carbonitrile (CID 136962966) is 3-fluoro-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-2-carbonitrile.
What is the SMILES notation for 3-fluoro-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-2-carbonitrile?
The canonical SMILES for 3-fluoro-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-2-carbonitrile is N#Cc1ncc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1F.
What is the InChIKey of 3-fluoro-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-2-carbonitrile?
The InChIKey is URAJTFCWGSQOFX-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H16F4N6O2/c19-10-5-9(7-24-11(10)6-23)28-3-1-8(2-4-28)14-12-13(18(20,21)22)15(29)17(30)25-16(12)27-26-14/h5,7-8,13,15,29H,1-4H2,(H2,25,26,27,30)/t13-,15-/m1/s1.
What are the key properties of 3-fluoro-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-2-carbonitrile?
3-fluoro-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-2-carbonitrile has a molecular weight of 424.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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-2-carbonitrile is sourced from PubChem (CID 136962966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).