2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C90H107F2N17O7S — CID 157152018

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(F)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35FN6O2.C30H33FN6O3S.C29H39N5O2/c1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-21-18-25(31)24(19-26(21)34-23-10-12-35(13-11-23)27-7-3-2-6-22(27)20-32)30(38)37-16-14-36(15-17-37)28-8-4-5-9-29(28)41(33,39)40;1-20(2)34-14-13-33(18-25(34)19-35)29(36)26-16-27(22(4)15-21(26)3)31-24-9-11-32(12-10-24)28-8-6-5-7-23(28)17-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2-9,18-19,23,34H,10-17H2,1H3,(H2,33,39,40);5-8,15-16,20,24-25,31,35H,9-14,18-19H2,1-4H3/t25-;;25-/m1.1/s1
InChIKeyALJCWMHMBQZMKQ-KBYNDRMSSA-N
MW1609.02 g/mol
LogP11.59
Rot. Bonds18

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 157152018) has the molecular formula C90H107F2N17O7S and a molecular weight of 1609.02 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID157152018
Molecular FormulaC90H107F2N17O7S
Molecular Weight1609.02 g/mol
Exact Mass1607.82
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(F)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35FN6O2.C30H33FN6O3S.C29H39N5O2/c1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-21-18-25(31)24(19-26(21)34-23-10-12-35(13-11-23)27-7-3-2-6-22(27)20-32)30(38)37-16-14-36(15-17-37)28-8-4-5-9-29(28)41(33,39)40;1-20(2)34-14-13-33(18-25(34)19-35)29(36)26-16-27(22(4)15-21(26)3)31-24-9-11-32(12-10-24)28-8-6-5-7-23(28)17-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2-9,18-19,23,34H,10-17H2,1H3,(H2,33,39,40);5-8,15-16,20,24-25,31,35H,9-14,18-19H2,1-4H3/t25-;;25-/m1.1/s1
InChIKeyALJCWMHMBQZMKQ-KBYNDRMSSA-N
XLogP11.59
TPSA301.34 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001609.02
LogP ≤ 511.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 157152018) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(F)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is ALJCWMHMBQZMKQ-KBYNDRMSSA-N. The full InChI is InChI=1S/C31H35FN6O2.C30H33FN6O3S.C29H39N5O2/c1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-21-18-25(31)24(19-26(21)34-23-10-12-35(13-11-23)27-7-3-2-6-22(27)20-32)30(38)37-16-14-36(15-17-37)28-8-4-5-9-29(28)41(33,39)40;1-20(2)34-14-13-33(18-25(34)19-35)29(36)26-16-27(22(4)15-21(26)3)31-24-9-11-32(12-10-24)28-8-6-5-7-23(28)17-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2-9,18-19,23,34H,10-17H2,1H3,(H2,33,39,40);5-8,15-16,20,24-25,31,35H,9-14,18-19H2,1-4H3/t25-;;25-/m1.1/s1.
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1609.02 g/mol, XLogP of 11.59, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157152018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).