N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide

C57H68F9N21O3 — CID 157359552

IUPACN,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide
SMILESCCNC(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CN(C)C(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC(=O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C20H22F3N7O.C17H16F3N7O.4H2/c1-29(2)16(31)10-12-11-30(9-8-24-12)15-6-5-14(20(21,22)23)18(26-15)17-13-4-3-7-25-19(13)28-27-17;1-2-24-16(31)10-12-11-30(9-8-25-12)15-6-5-14(20(21,22)23)18(27-15)17-13-4-3-7-26-19(13)29-28-17;18-17(19,20)10-3-4-12(27-7-6-22-11(8-27)15(21)28)24-14(10)13-9-2-1-5-23-16(9)26-25-13;;;;/h3-7,12,24H,8-11H2,1-2H3,(H,25,27,28);3-7,12,25H,2,8-11H2,1H3,(H,24,31)(H,26,28,29);1-5,11,22H,6-8H2,(H2,21,28)(H,23,25,26);4*1H
InChIKeyBILYSHTXUBRWAE-UHFFFAOYSA-N
MW1266.30 g/mol
LogP6.92
Rot. Bonds12

About N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide

N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide (PubChem CID 157359552) has the molecular formula C57H68F9N21O3 and a molecular weight of 1266.30 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide
PubChem CID157359552
Molecular FormulaC57H68F9N21O3
Molecular Weight1266.30 g/mol
Exact Mass1265.57
IUPAC NameN,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide
SMILESCCNC(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CN(C)C(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC(=O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C20H22F3N7O.C17H16F3N7O.4H2/c1-29(2)16(31)10-12-11-30(9-8-24-12)15-6-5-14(20(21,22)23)18(26-15)17-13-4-3-7-25-19(13)28-27-17;1-2-24-16(31)10-12-11-30(9-8-25-12)15-6-5-14(20(21,22)23)18(27-15)17-13-4-3-7-26-19(13)29-28-17;18-17(19,20)10-3-4-12(27-7-6-22-11(8-27)15(21)28)24-14(10)13-9-2-1-5-23-16(9)26-25-13;;;;/h3-7,12,24H,8-11H2,1-2H3,(H,25,27,28);3-7,12,25H,2,8-11H2,1H3,(H,24,31)(H,26,28,29);1-5,11,22H,6-8H2,(H2,21,28)(H,23,25,26);4*1H
InChIKeyBILYSHTXUBRWAE-UHFFFAOYSA-N
XLogP6.92
TPSA301.69 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001266.30
LogP ≤ 56.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide with MolForge

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Related Compounds

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1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 70997213
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
[(1S,5R)-3-[10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136240948
US11111247, Example 5
CID 146448865
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 146635722
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 155177262
[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
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N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide?
The IUPAC name of N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide (CID 157359552) is N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide is CCNC(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CN(C)C(=O)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC(=O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide?
The InChIKey is BILYSHTXUBRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22F3N7O.C17H16F3N7O.4H2/c1-29(2)16(31)10-12-11-30(9-8-24-12)15-6-5-14(20(21,22)23)18(26-15)17-13-4-3-7-25-19(13)28-27-17;1-2-24-16(31)10-12-11-30(9-8-25-12)15-6-5-14(20(21,22)23)18(27-15)17-13-4-3-7-26-19(13)29-28-17;18-17(19,20)10-3-4-12(27-7-6-22-11(8-27)15(21)28)24-14(10)13-9-2-1-5-23-16(9)26-25-13;;;;/h3-7,12,24H,8-11H2,1-2H3,(H,25,27,28);3-7,12,25H,2,8-11H2,1H3,(H,24,31)(H,26,28,29);1-5,11,22H,6-8H2,(H2,21,28)(H,23,25,26);4*1H.
What are the key properties of N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide?
N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide has a molecular weight of 1266.30 g/mol, XLogP of 6.92, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide is sourced from PubChem (CID 157359552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).