N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid

C44H57F3N10O6 — CID 69081098

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H56N10O4.C2HF3O2/c1-5-35-31(38(47-28-15-19-55-20-16-28)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-13-27-11-9-10-12-30(27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-29-17-21-56-22-18-29;3-2(4,5)1(6)7/h9-12,25-26,28-29H,5-8,13-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50);(H,6,7)
InChIKeyYPLSGYLCGAJWDG-UHFFFAOYSA-N
MW879.00 g/mol
LogP6.33
Rot. Bonds16

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 69081098) has the molecular formula C44H57F3N10O6 and a molecular weight of 879.00 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID69081098
Molecular FormulaC44H57F3N10O6
Molecular Weight879.00 g/mol
Exact Mass878.44
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H56N10O4.C2HF3O2/c1-5-35-31(38(47-28-15-19-55-20-16-28)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-13-27-11-9-10-12-30(27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-29-17-21-56-22-18-29;3-2(4,5)1(6)7/h9-12,25-26,28-29H,5-8,13-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50);(H,6,7)
InChIKeyYPLSGYLCGAJWDG-UHFFFAOYSA-N
XLogP6.33
TPSA199.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-Methyl-4-((6-(1-methyl-1H-pyrazol-4-YL)pyridin-3-YL)methyl)-N-(tetrahydro-2H-pyran-4-YL)-1H-pyrrolo[2,3-B]pyridine-6-carboxamide
CID 137701968
1-methyl-4-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-N-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145984556
1-methyl-N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145985738
4-[4-amino-1-[(4R)-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901411
US9873709, Example 2-92
CID 117950694
N-(6-(4-(4-Fluorophenyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538778
N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 163215594
US9718828, Example, 280
CID 71222603
US9718828, Example, 272
CID 71222840
US9718828, Example, 281
CID 71222848
US9718828, Example, 268
CID 71222849
US9718828, Example, 275
CID 71223289

Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid (CID 69081098) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YPLSGYLCGAJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O4.C2HF3O2/c1-5-35-31(38(47-28-15-19-55-20-16-28)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-13-27-11-9-10-12-30(27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-29-17-21-56-22-18-29;3-2(4,5)1(6)7/h9-12,25-26,28-29H,5-8,13-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50);(H,6,7).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 879.00 g/mol, XLogP of 6.33, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).