3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C54H65F3N18 — CID 157066758

IUPAC3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC(F)(F)CN1.CCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCCN1.CN1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H]
InChIInChI=1S/C19H22F2N6.C19H24N6.C16H17FN6.H2/c1-2-5-13-10-27(12-19(20,21)11-23-13)16-8-3-7-15(24-16)17-14-6-4-9-22-18(14)26-25-17;1-2-6-14-13-25(12-5-11-20-14)17-9-3-8-16(22-17)18-15-7-4-10-21-19(15)24-23-18;1-22-7-9-23(10-8-22)13-5-4-12(17)15(19-13)14-11-3-2-6-18-16(11)21-20-14;/h3-4,6-9,13,23H,2,5,10-12H2,1H3,(H,22,25,26);3-4,7-10,14,20H,2,5-6,11-13H2,1H3,(H,21,23,24);2-6H,7-10H2,1H3,(H,18,20,21);1H/t13-;14-;;/m00../s1
InChIKeyABYROFCAHUDGIF-IBYPYEALSA-N
MW1023.23 g/mol
LogP8.38
Rot. Bonds10

About 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157066758) has the molecular formula C54H65F3N18 and a molecular weight of 1023.23 g/mol. Its IUPAC name is 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID157066758
Molecular FormulaC54H65F3N18
Molecular Weight1023.23 g/mol
Exact Mass1022.56
IUPAC Name3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC(F)(F)CN1.CCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCCN1.CN1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H]
InChIInChI=1S/C19H22F2N6.C19H24N6.C16H17FN6.H2/c1-2-5-13-10-27(12-19(20,21)11-23-13)16-8-3-7-15(24-16)17-14-6-4-9-22-18(14)26-25-17;1-2-6-14-13-25(12-5-11-20-14)17-9-3-8-16(22-17)18-15-7-4-10-21-19(15)24-23-18;1-22-7-9-23(10-8-22)13-5-4-12(17)15(19-13)14-11-3-2-6-18-16(11)21-20-14;/h3-4,6-9,13,23H,2,5,10-12H2,1H3,(H,22,25,26);3-4,7-10,14,20H,2,5-6,11-13H2,1H3,(H,21,23,24);2-6H,7-10H2,1H3,(H,18,20,21);1H/t13-;14-;;/m00../s1
InChIKeyABYROFCAHUDGIF-IBYPYEALSA-N
XLogP8.38
TPSA200.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854
3-(7-fluoro-1H-indazol-4-yl)-7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836965
7-(2,6-Difluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(7-fluoro-1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836966
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087
7-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837300
7-[2,6-difluoro-4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837301
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 157066758) is 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC(F)(F)CN1.CCC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCCN1.CN1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H].
What is the InChIKey of 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ABYROFCAHUDGIF-IBYPYEALSA-N. The full InChI is InChI=1S/C19H22F2N6.C19H24N6.C16H17FN6.H2/c1-2-5-13-10-27(12-19(20,21)11-23-13)16-8-3-7-15(24-16)17-14-6-4-9-22-18(14)26-25-17;1-2-6-14-13-25(12-5-11-20-14)17-9-3-8-16(22-17)18-15-7-4-10-21-19(15)24-23-18;1-22-7-9-23(10-8-22)13-5-4-12(17)15(19-13)14-11-3-2-6-18-16(11)21-20-14;/h3-4,6-9,13,23H,2,5,10-12H2,1H3,(H,22,25,26);3-4,7-10,14,20H,2,5-6,11-13H2,1H3,(H,21,23,24);2-6H,7-10H2,1H3,(H,18,20,21);1H/t13-;14-;;/m00../s1.
What are the key properties of 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1023.23 g/mol, XLogP of 8.38, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-6,6-difluoro-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-[(3S)-3-propyl-1,4-diazepan-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157066758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).