3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine

C73H84F12N20O4 — CID 160989423

IUPAC3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESCCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCCC(COc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.NC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H20F3N5O.3C18H18F3N5O.5H2/c1-27-9-3-4-12(10-27)11-28-15-7-6-14(19(20,21)22)17(24-15)16-13-5-2-8-23-18(13)26-25-16;1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15;19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15;1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15;;;;;/h2,5-8,12H,3-4,9-11H2,1H3,(H,23,25,26);2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25);1-2,7-11H,3-6,22H2,(H,23,25,26);3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25);5*1H/t;11-;;;;;;;/m.0......./s1
InChIKeyTUKPWOWJGDYXEZ-MHPZTWEUSA-N
MW1533.59 g/mol
LogP15.70
Rot. Bonds15

About 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine

3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine (PubChem CID 160989423) has the molecular formula C73H84F12N20O4 and a molecular weight of 1533.59 g/mol. Its IUPAC name is 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
PubChem CID160989423
Molecular FormulaC73H84F12N20O4
Molecular Weight1533.59 g/mol
Exact Mass1532.68
IUPAC Name3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESCCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCCC(COc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.NC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H20F3N5O.3C18H18F3N5O.5H2/c1-27-9-3-4-12(10-27)11-28-15-7-6-14(19(20,21)22)17(24-15)16-13-5-2-8-23-18(13)26-25-16;1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15;19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15;1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15;;;;;/h2,5-8,12H,3-4,9-11H2,1H3,(H,23,25,26);2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25);1-2,7-11H,3-6,22H2,(H,23,25,26);3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25);5*1H/t;11-;;;;;;;/m.0......./s1
InChIKeyTUKPWOWJGDYXEZ-MHPZTWEUSA-N
XLogP15.70
TPSA290.50 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.59
LogP ≤ 515.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine with MolForge

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Related Compounds

WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-180
CID 164514238
WO2022090481, Example I-221
CID 164514250
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366370
1-phenyl-2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]oxyethanamine
CID 44624382
(2R)-4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]oxypentan-2-amine
CID 44624447
3-[6-(2-piperidin-2-ylethoxy)-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624451
3-[6-(piperidin-3-ylmethoxy)-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624517
3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624522
3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624590
3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624591
4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]oxycyclohexan-1-amine
CID 44624658

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The IUPAC name of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine (CID 160989423) is 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine.
What is the SMILES notation for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The canonical SMILES for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine is CCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCCC(COc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.NC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The InChIKey is TUKPWOWJGDYXEZ-MHPZTWEUSA-N. The full InChI is InChI=1S/C19H20F3N5O.3C18H18F3N5O.5H2/c1-27-9-3-4-12(10-27)11-28-15-7-6-14(19(20,21)22)17(24-15)16-13-5-2-8-23-18(13)26-25-16;1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15;19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15;1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15;;;;;/h2,5-8,12H,3-4,9-11H2,1H3,(H,23,25,26);2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25);1-2,7-11H,3-6,22H2,(H,23,25,26);3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25);5*1H/t;11-;;;;;;;/m.0......./s1.
What are the key properties of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine has a molecular weight of 1533.59 g/mol, XLogP of 15.70, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine is sourced from PubChem (CID 160989423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).