2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C31H35FN6O2 — CID 134493336

IUPAC2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35FN6O2/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/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3/t25-/m1/s1
InChIKeyIEEJBCKDNGRROT-RUZDIDTESA-N
MW542.66 g/mol
LogP4.11
Rot. Bonds6

About 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)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134493336) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID134493336
Molecular FormulaC31H35FN6O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35FN6O2/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/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3/t25-/m1/s1
InChIKeyIEEJBCKDNGRROT-RUZDIDTESA-N
XLogP4.11
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 140869962
[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone
CID 158889475
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 134493336) is 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is IEEJBCKDNGRROT-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35FN6O2/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/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3/t25-/m1/s1.
What are the key properties of 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)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 542.66 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134493336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).