5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C137H112F7N25O5 — CID 160747064

IUPAC5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4C(F)(F)F)CC3)c3cnccc3c2)c1.O=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C28H22F3N5O.C28H21FN6O.C28H24FN5O.C27H22FN5O.C26H23FN4O/c29-28(30,31)26-23(5-2-9-34-26)27(37)36-11-7-22(8-12-36)35-25-15-21(14-20-6-10-33-17-24(20)25)19-4-1-3-18(13-19)16-32;29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20;1-18-2-3-21(16-32-18)28(35)34-10-7-24(8-11-34)33-27-14-22(13-20-6-9-31-17-25(20)27)19-4-5-26(29)23(12-19)15-30;28-25-4-3-18(12-22(25)15-29)21-13-19-5-9-31-17-24(19)26(14-21)32-23-6-10-33(11-7-23)27(34)20-2-1-8-30-16-20;27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-6,9-10,13-15,17,22,35H,7-8,11-12H2;1-5,8,11-13,16-17,23,34H,6-7,9-10H2;2-6,9,12-14,16-17,24,33H,7-8,10-11H2,1H3;1-5,8-9,12-14,16-17,23,32H,6-7,10-11H2;1-6,9-10,13-17,23,30H,7-8,11-12H2
InChIKeyRWIBACHUMKSDRQ-UHFFFAOYSA-N
MW2321.56 g/mol
LogP26.31
Rot. Bonds20

About 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 160747064) has the molecular formula C137H112F7N25O5 and a molecular weight of 2321.56 g/mol. Its IUPAC name is 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID160747064
Molecular FormulaC137H112F7N25O5
Molecular Weight2321.56 g/mol
Exact Mass2319.92
IUPAC Name5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4C(F)(F)F)CC3)c3cnccc3c2)c1.O=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C28H22F3N5O.C28H21FN6O.C28H24FN5O.C27H22FN5O.C26H23FN4O/c29-28(30,31)26-23(5-2-9-34-26)27(37)36-11-7-22(8-12-36)35-25-15-21(14-20-6-10-33-17-24(20)25)19-4-1-3-18(13-19)16-32;29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20;1-18-2-3-21(16-32-18)28(35)34-10-7-24(8-11-34)33-27-14-22(13-20-6-9-31-17-25(20)27)19-4-5-26(29)23(12-19)15-30;28-25-4-3-18(12-22(25)15-29)21-13-19-5-9-31-17-24(19)26(14-21)32-23-6-10-33(11-7-23)27(34)20-2-1-8-30-16-20;27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-6,9-10,13-15,17,22,35H,7-8,11-12H2;1-5,8,11-13,16-17,23,34H,6-7,9-10H2;2-6,9,12-14,16-17,24,33H,7-8,10-11H2,1H3;1-5,8-9,12-14,16-17,23,32H,6-7,10-11H2;1-6,9-10,13-17,23,30H,7-8,11-12H2
InChIKeyRWIBACHUMKSDRQ-UHFFFAOYSA-N
XLogP26.31
TPSA409.55 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.56
LogP ≤ 526.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
CID 44577361
4-[4-[4-[2-(4-Methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035909
4-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035981
(2R,3S)-2-(4-(cyclopentylamino)phenyl)-N-(4-methyl-3-(trifluoromethyl)phenyl)-1-(quinoline-8-carbonyl)piperidine-3-carboxamide
CID 171362492
7,18-Bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 168344086
7-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-quinoline-3-carboxylic acid (dipyridin-2-yl-methyl)-amide
CID 9808866
7-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-quinoline-3-carboxylic acid [1-(4-fluoro-phenyl)-ethyl]-amide
CID 10120287
(6R)-6-(4-cyanophenyl)-N-[3-[4-[6-[5-[4-[3-[[(6R)-6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonyl]amino]propyl]piperazine-1-carbonyl]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 16181991

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 160747064) is 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4C(F)(F)F)CC3)c3cnccc3c2)c1.O=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is RWIBACHUMKSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O.C28H21FN6O.C28H24FN5O.C27H22FN5O.C26H23FN4O/c29-28(30,31)26-23(5-2-9-34-26)27(37)36-11-7-22(8-12-36)35-25-15-21(14-20-6-10-33-17-24(20)25)19-4-1-3-18(13-19)16-32;29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20;1-18-2-3-21(16-32-18)28(35)34-10-7-24(8-11-34)33-27-14-22(13-20-6-9-31-17-25(20)27)19-4-5-26(29)23(12-19)15-30;28-25-4-3-18(12-22(25)15-29)21-13-19-5-9-31-17-24(19)26(14-21)32-23-6-10-33(11-7-23)27(34)20-2-1-8-30-16-20;27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-6,9-10,13-15,17,22,35H,7-8,11-12H2;1-5,8,11-13,16-17,23,34H,6-7,9-10H2;2-6,9,12-14,16-17,24,33H,7-8,10-11H2,1H3;1-5,8-9,12-14,16-17,23,32H,6-7,10-11H2;1-6,9-10,13-17,23,30H,7-8,11-12H2.
What are the key properties of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2321.56 g/mol, XLogP of 26.31, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 160747064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).