azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)

C107H101F3N30O5 — CID 157162758

IUPACazepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
SMILESCC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCCC1
InChIInChI=1S/C22H21FN6O.C22H22N6O.C21H18F2N6O.2C21H20N6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20;29-22(28-12-3-1-2-4-13-28)19-17-8-7-16(14-15(17)9-11-24-19)25-21-20-18(26-27-21)6-5-10-23-20;22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18;2*28-21(27-11-2-1-3-12-27)18-16-7-6-15(13-14(16)8-10-23-18)24-20-19-17(25-26-20)5-4-9-22-19/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28);5-11,14H,1-4,12-13H2,(H2,25,26,27);1,3-6,8-9,11H,2,7,10,12H2,(H2,26,27,28);2*4-10,13H,1-3,11-12H2,(H2,24,25,26)
InChIKeyAMODJLSGKGONKD-UHFFFAOYSA-N
MW1944.18 g/mol
LogP20.35
Rot. Bonds15

About azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)

azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) (PubChem CID 157162758) has the molecular formula C107H101F3N30O5 and a molecular weight of 1944.18 g/mol. Its IUPAC name is azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone).

Molecular Properties

Compound Nameazepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
PubChem CID157162758
Molecular FormulaC107H101F3N30O5
Molecular Weight1944.18 g/mol
Exact Mass1942.85
IUPAC Nameazepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
SMILESCC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCCC1
InChIInChI=1S/C22H21FN6O.C22H22N6O.C21H18F2N6O.2C21H20N6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20;29-22(28-12-3-1-2-4-13-28)19-17-8-7-16(14-15(17)9-11-24-19)25-21-20-18(26-27-21)6-5-10-23-20;22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18;2*28-21(27-11-2-1-3-12-27)18-16-7-6-15(13-14(16)8-10-23-18)24-20-19-17(25-26-20)5-4-9-22-19/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28);5-11,14H,1-4,12-13H2,(H2,25,26,27);1,3-6,8-9,11H,2,7,10,12H2,(H2,26,27,28);2*4-10,13H,1-3,11-12H2,(H2,24,25,26)
InChIKeyAMODJLSGKGONKD-UHFFFAOYSA-N
XLogP20.35
TPSA434.00 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.18
LogP ≤ 520.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) with MolForge

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Related Compounds

4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
PLK4 degrader SP27
CID 170903490
5-[3-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482727
5-[4-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172453246
5-[4-[4-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]phenyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172466076
5-[3-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172468348
5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172445641
5-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172457060
5-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172464707
5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
CID 134191770

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)?
The IUPAC name of azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) (CID 157162758) is azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone).
What is the SMILES notation for azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)?
The canonical SMILES for azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) is CC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)?
The InChIKey is AMODJLSGKGONKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O.C22H22N6O.C21H18F2N6O.2C21H20N6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20;29-22(28-12-3-1-2-4-13-28)19-17-8-7-16(14-15(17)9-11-24-19)25-21-20-18(26-27-21)6-5-10-23-20;22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18;2*28-21(27-11-2-1-3-12-27)18-16-7-6-15(13-14(16)8-10-23-18)24-20-19-17(25-26-20)5-4-9-22-19/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28);5-11,14H,1-4,12-13H2,(H2,25,26,27);1,3-6,8-9,11H,2,7,10,12H2,(H2,26,27,28);2*4-10,13H,1-3,11-12H2,(H2,24,25,26).
What are the key properties of azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)?
azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) has a molecular weight of 1944.18 g/mol, XLogP of 20.35, 15 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) is sourced from PubChem (CID 157162758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).