2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

C131H104F4N40O4S5 — CID 157110331

IUPAC2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)C1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C28H24N8OS.C27H22N8OS.C26H20F2N8S.C26H21FN8OS.C24H17FN8OS/c37-28(16-5-2-1-3-6-16)32-19-9-17(11-29-13-19)18-10-20-25(35-36-26(20)31-12-18)27-33-22-15-30-14-21(24(22)34-27)23-7-4-8-38-23;36-27(15-4-1-2-5-15)31-18-8-16(10-28-12-18)17-9-19-24(34-35-25(19)30-11-17)26-32-21-14-29-13-20(23(21)33-26)22-6-3-7-37-22;27-26(28)3-4-36(14-26)13-15-6-16(9-29-8-15)17-7-18-23(34-35-24(18)31-10-17)25-32-20-12-30-11-19(22(20)33-25)21-2-1-5-37-21;1-13(2)5-22(36)31-16-6-14(8-28-10-16)15-7-17-24(34-35-25(17)30-9-15)26-32-19-12-29-11-18(23(19)33-26)20-3-4-21(27)37-20;1-2-20(34)29-14-5-12(7-26-9-14)13-6-15-22(32-33-23(15)28-8-13)24-30-17-11-27-10-16(21(17)31-24)18-3-4-19(25)35-18/h4,7-16H,1-3,5-6H2,(H,32,37)(H,33,34)(H,31,35,36);3,6-15H,1-2,4-5H2,(H,31,36)(H,32,33)(H,30,34,35);1-2,5-12H,3-4,13-14H2,(H,32,33)(H,31,34,35);3-4,6-13H,5H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,35);3-11H,2H2,1H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyAGTTZKOCPVSGIY-UHFFFAOYSA-N
MW2538.88 g/mol
LogP28.53
Rot. Bonds26

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 157110331) has the molecular formula C131H104F4N40O4S5 and a molecular weight of 2538.88 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID157110331
Molecular FormulaC131H104F4N40O4S5
Molecular Weight2538.88 g/mol
Exact Mass2536.77
IUPAC Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)C1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C28H24N8OS.C27H22N8OS.C26H20F2N8S.C26H21FN8OS.C24H17FN8OS/c37-28(16-5-2-1-3-6-16)32-19-9-17(11-29-13-19)18-10-20-25(35-36-26(20)31-12-18)27-33-22-15-30-14-21(24(22)34-27)23-7-4-8-38-23;36-27(15-4-1-2-5-15)31-18-8-16(10-28-12-18)17-9-19-24(34-35-25(19)30-11-17)26-32-21-14-29-13-20(23(21)33-26)22-6-3-7-37-22;27-26(28)3-4-36(14-26)13-15-6-16(9-29-8-15)17-7-18-23(34-35-24(18)31-10-17)25-32-20-12-30-11-19(22(20)33-25)21-2-1-5-37-21;1-13(2)5-22(36)31-16-6-14(8-28-10-16)15-7-17-24(34-35-25(17)30-9-15)26-32-19-12-29-11-18(23(19)33-26)20-3-4-21(27)37-20;1-2-20(34)29-14-5-12(7-26-9-14)13-6-15-22(32-33-23(15)28-8-13)24-30-17-11-27-10-16(21(17)31-24)18-3-4-19(25)35-18/h4,7-16H,1-3,5-6H2,(H,32,37)(H,33,34)(H,31,35,36);3,6-15H,1-2,4-5H2,(H,31,36)(H,32,33)(H,30,34,35);1-2,5-12H,3-4,13-14H2,(H,32,33)(H,31,34,35);3-4,6-13H,5H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,35);3-11H,2H2,1H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyAGTTZKOCPVSGIY-UHFFFAOYSA-N
XLogP28.53
TPSA599.79 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.88
LogP ≤ 528.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide with MolForge

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Related Compounds

2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312556
N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136213912
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137109909
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137143075
N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137145042
N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 136214329
N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 138604367
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 136495667
N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136495732
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 136495733
N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 136495734
N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 136495739

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 157110331) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)C1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)C1CCCCC1.
What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is AGTTZKOCPVSGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8OS.C27H22N8OS.C26H20F2N8S.C26H21FN8OS.C24H17FN8OS/c37-28(16-5-2-1-3-6-16)32-19-9-17(11-29-13-19)18-10-20-25(35-36-26(20)31-12-18)27-33-22-15-30-14-21(24(22)34-27)23-7-4-8-38-23;36-27(15-4-1-2-5-15)31-18-8-16(10-28-12-18)17-9-19-24(34-35-25(19)30-11-17)26-32-21-14-29-13-20(23(21)33-26)22-6-3-7-37-22;27-26(28)3-4-36(14-26)13-15-6-16(9-29-8-15)17-7-18-23(34-35-24(18)31-10-17)25-32-20-12-30-11-19(22(20)33-25)21-2-1-5-37-21;1-13(2)5-22(36)31-16-6-14(8-28-10-16)15-7-17-24(34-35-25(17)30-9-15)26-32-19-12-29-11-18(23(19)33-26)20-3-4-21(27)37-20;1-2-20(34)29-14-5-12(7-26-9-14)13-6-15-22(32-33-23(15)28-8-13)24-30-17-11-27-10-16(21(17)31-24)18-3-4-19(25)35-18/h4,7-16H,1-3,5-6H2,(H,32,37)(H,33,34)(H,31,35,36);3,6-15H,1-2,4-5H2,(H,31,36)(H,32,33)(H,30,34,35);1-2,5-12H,3-4,13-14H2,(H,32,33)(H,31,34,35);3-4,6-13H,5H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,35);3-11H,2H2,1H3,(H,29,34)(H,30,31)(H,28,32,33).
What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 2538.88 g/mol, XLogP of 28.53, 26 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 157110331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).