3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one

C97H95FN18O8S — CID 167598446

IUPAC3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one
SMILESC=C1CCC(N2C(=O)c3cccc4c(N(C)c5cnn(C6CCN(CC7(C)CCC7)C(=O)C6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnc(C6CCN(C(=O)Cc7ccccc7)CC6)s5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCCN(c7ccc(C#N)cc7F)C6)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C33H31N5O3S.C32H28FN7O2.C32H36N6O3/c1-20-10-12-27(31(40)35-20)38-26-13-11-25(23-8-5-9-24(30(23)26)33(38)41)36-28-19-34-32(42-28)22-14-16-37(17-15-22)29(39)18-21-6-3-2-4-7-21;1-19-7-10-29(31(41)36-19)40-28-12-9-26(23-5-2-6-24(30(23)28)32(40)42)37-21-16-35-39(17-21)22-4-3-13-38(18-22)27-11-8-20(15-34)14-25(27)33;1-20-8-9-27(30(40)34-20)38-26-11-10-25(23-6-4-7-24(29(23)26)31(38)41)35(3)22-17-33-37(18-22)21-12-15-36(28(39)16-21)19-32(2)13-5-14-32/h2-9,11,13,19,22,27,36H,1,10,12,14-18H2,(H,35,40);2,5-6,8-9,11-12,14,16-17,22,29,37H,1,3-4,7,10,13,18H2,(H,36,41);4,6-7,10-11,17-18,21,27H,1,5,8-9,12-16,19H2,2-3H3,(H,34,40)
InChIKeyJJWZGHLVYGDWNI-UHFFFAOYSA-N
MW1692.01 g/mol
LogP16.04
Rot. Bonds17

About 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one

3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one (PubChem CID 167598446) has the molecular formula C97H95FN18O8S and a molecular weight of 1692.01 g/mol. Its IUPAC name is 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one.

Molecular Properties

Compound Name3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one
PubChem CID167598446
Molecular FormulaC97H95FN18O8S
Molecular Weight1692.01 g/mol
Exact Mass1690.73
IUPAC Name3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one
SMILESC=C1CCC(N2C(=O)c3cccc4c(N(C)c5cnn(C6CCN(CC7(C)CCC7)C(=O)C6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnc(C6CCN(C(=O)Cc7ccccc7)CC6)s5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCCN(c7ccc(C#N)cc7F)C6)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C33H31N5O3S.C32H28FN7O2.C32H36N6O3/c1-20-10-12-27(31(40)35-20)38-26-13-11-25(23-8-5-9-24(30(23)26)33(38)41)36-28-19-34-32(42-28)22-14-16-37(17-15-22)29(39)18-21-6-3-2-4-7-21;1-19-7-10-29(31(41)36-19)40-28-12-9-26(23-5-2-6-24(30(23)28)32(40)42)37-21-16-35-39(17-21)22-4-3-13-38(18-22)27-11-8-20(15-34)14-25(27)33;1-20-8-9-27(30(40)34-20)38-26-11-10-25(23-6-4-7-24(29(23)26)31(38)41)35(3)22-17-33-37(18-22)21-12-15-36(28(39)16-21)19-32(2)13-5-14-32/h2-9,11,13,19,22,27,36H,1,10,12,14-18H2,(H,35,40);2,5-6,8-9,11-12,14,16-17,22,29,37H,1,3-4,7,10,13,18H2,(H,36,41);4,6-7,10-11,17-18,21,27H,1,5,8-9,12-16,19H2,2-3H3,(H,34,40)
InChIKeyJJWZGHLVYGDWNI-UHFFFAOYSA-N
XLogP16.04
TPSA291.71 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.01
LogP ≤ 516.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one with MolForge

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Related Compounds

N-[1-(4-benzamidophenyl)indazol-5-yl]-4-(4-methylpiperidin-1-yl)benzamide;N-[4-[5-(1H-indene-5-carbonylamino)indazol-1-yl]phenyl]-2-methylpyrazole-3-carboxamide;N-[4-[5-(1H-indene-5-carbonylamino)indazol-1-yl]phenyl]-1-methylpyrrole-2-carboxamide;1-methyl-N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyrrole-2-carboxamide;4-methyl-N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1H-pyrrole-2-carboxamide;N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1H-pyrrole-3-carboxamide;4-(4-methylpiperidin-1-yl)-N-[1-[4-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indazol-5-yl]benzamide
CID 162250990
Tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one
CID 167599975
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-(1-tert-butylsulfonylpiperidin-4-yl)pyrazol-4-yl]-methylamino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-fluoro-4-[4-[[4-[[1-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]amino]phenyl]methyl]piperazin-1-yl]benzonitrile;6-[[5-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]-1,3-thiazol-2-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 167676753

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one?
The IUPAC name of 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one (CID 167598446) is 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one.
What is the SMILES notation for 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one?
The canonical SMILES for 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one is C=C1CCC(N2C(=O)c3cccc4c(N(C)c5cnn(C6CCN(CC7(C)CCC7)C(=O)C6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnc(C6CCN(C(=O)Cc7ccccc7)CC6)s5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCCN(c7ccc(C#N)cc7F)C6)c5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one?
The InChIKey is JJWZGHLVYGDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3S.C32H28FN7O2.C32H36N6O3/c1-20-10-12-27(31(40)35-20)38-26-13-11-25(23-8-5-9-24(30(23)26)33(38)41)36-28-19-34-32(42-28)22-14-16-37(17-15-22)29(39)18-21-6-3-2-4-7-21;1-19-7-10-29(31(41)36-19)40-28-12-9-26(23-5-2-6-24(30(23)28)32(40)42)37-21-16-35-39(17-21)22-4-3-13-38(18-22)27-11-8-20(15-34)14-25(27)33;1-20-8-9-27(30(40)34-20)38-26-11-10-25(23-6-4-7-24(29(23)26)31(38)41)35(3)22-17-33-37(18-22)21-12-15-36(28(39)16-21)19-32(2)13-5-14-32/h2-9,11,13,19,22,27,36H,1,10,12,14-18H2,(H,35,40);2,5-6,8-9,11-12,14,16-17,22,29,37H,1,3-4,7,10,13,18H2,(H,36,41);4,6-7,10-11,17-18,21,27H,1,5,8-9,12-16,19H2,2-3H3,(H,34,40).
What are the key properties of 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one?
3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one has a molecular weight of 1692.01 g/mol, XLogP of 16.04, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidin-1-yl]benzonitrile;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[methyl-[1-[1-[(1-methylcyclobutyl)methyl]-2-oxopiperidin-4-yl]pyrazol-4-yl]amino]benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]amino]benzo[cd]indol-2-one is sourced from PubChem (CID 167598446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).