4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

C44H46F3N11O2 — CID 122621367

IUPAC4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCC1CCN(c2nc3cnn(C[C@@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)CC1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC(F)(F)F)cc1
InChIInChI=1S/C24H28N6O.C20H18F3N5O/c1-17-6-9-29(10-7-17)24-21(19-4-2-18(13-25)3-5-19)12-23-22(28-24)15-27-30(23)16-20-14-26-8-11-31-20;21-20(22,23)12-29-19-16(15-3-1-13(8-24)2-4-15)7-18-17(27-19)10-26-28(18)11-14-5-6-25-9-14/h2-5,12,15,17,20,26H,6-11,14,16H2,1H3;1-4,7,10,14,25H,5-6,9,11-12H2/t20-;14-/m00/s1
InChIKeyPTBLDSZFBZYQRO-QUJONECCSA-N
MW817.92 g/mol
LogP6.72
Rot. Bonds9

About 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (PubChem CID 122621367) has the molecular formula C44H46F3N11O2 and a molecular weight of 817.92 g/mol. Its IUPAC name is 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
PubChem CID122621367
Molecular FormulaC44H46F3N11O2
Molecular Weight817.92 g/mol
Exact Mass817.38
IUPAC Name4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCC1CCN(c2nc3cnn(C[C@@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)CC1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC(F)(F)F)cc1
InChIInChI=1S/C24H28N6O.C20H18F3N5O/c1-17-6-9-29(10-7-17)24-21(19-4-2-18(13-25)3-5-19)12-23-22(28-24)15-27-30(23)16-20-14-26-8-11-31-20;21-20(22,23)12-29-19-16(15-3-1-13(8-24)2-4-15)7-18-17(27-19)10-26-28(18)11-14-5-6-25-9-14/h2-5,12,15,17,20,26H,6-11,14,16H2,1H3;1-4,7,10,14,25H,5-6,9,11-12H2/t20-;14-/m00/s1
InChIKeyPTBLDSZFBZYQRO-QUJONECCSA-N
XLogP6.72
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.92
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (CID 122621367) is 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is CC1CCN(c2nc3cnn(C[C@@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)CC1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The InChIKey is PTBLDSZFBZYQRO-QUJONECCSA-N. The full InChI is InChI=1S/C24H28N6O.C20H18F3N5O/c1-17-6-9-29(10-7-17)24-21(19-4-2-18(13-25)3-5-19)12-23-22(28-24)15-27-30(23)16-20-14-26-8-11-31-20;21-20(22,23)12-29-19-16(15-3-1-13(8-24)2-4-15)7-18-17(27-19)10-26-28(18)11-14-5-6-25-9-14/h2-5,12,15,17,20,26H,6-11,14,16H2,1H3;1-4,7,10,14,25H,5-6,9,11-12H2/t20-;14-/m00/s1.
What are the key properties of 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile has a molecular weight of 817.92 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 122621367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).