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

C85H80F2N24O4 — CID 161157124

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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
SMILESO=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/C22H22N6O.C21H18F2N6O.2C21H20N6O/c29-22(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/h5-11,14H,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)
InChIKeyUPLCMCSRDLFNBG-UHFFFAOYSA-N
MW1539.73 g/mol
LogP16.14
Rot. Bonds12

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;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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) (PubChem CID 161157124) has the molecular formula C85H80F2N24O4 and a molecular weight of 1539.73 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;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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
PubChem CID161157124
Molecular FormulaC85H80F2N24O4
Molecular Weight1539.73 g/mol
Exact Mass1538.68
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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
SMILESO=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/C22H22N6O.C21H18F2N6O.2C21H20N6O/c29-22(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/h5-11,14H,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)
InChIKeyUPLCMCSRDLFNBG-UHFFFAOYSA-N
XLogP16.14
TPSA347.20 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001539.73
LogP ≤ 516.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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;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

1-(3,3-difluoropiperidin-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
CID 147234598
(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol
CID 134297313
piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
CID 134190016
N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
CID 134294228
1-piperidin-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
CID 134191681
N-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134191484
(1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
CID 134191641
2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
CID 160522748
(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
CID 158866681
1-[1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]ethenyl]piperidine-4-carboxamide
CID 134191481
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
CID 122419142
2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone
CID 159340222

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;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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) (CID 161157124) 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;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;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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) is 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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)?
The InChIKey is UPLCMCSRDLFNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C21H18F2N6O.2C21H20N6O/c29-22(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/h5-11,14H,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;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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) has a molecular weight of 1539.73 g/mol, XLogP of 16.14, 12 rotatable bonds, 8 hydrogen bond donors, and 20 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;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone) is sourced from PubChem (CID 161157124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).