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

C93H105F3N18O6 — CID 157352552

IUPAC2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/3C31H35FN6O2/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;2*1-21-15-22(2)28(35-25-9-11-36(12-10-25)29-6-4-3-5-23(29)17-33)16-27(21)31(40)37-13-14-38(26(19-37)20-39)30-8-7-24(32)18-34-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2*3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t25-;2*26-/m110/s1
InChIKeyBHRZKJXYCPDZAP-XHARJQJTSA-N
MW1627.98 g/mol
LogP12.34
Rot. Bonds18

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-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 157352552) has the molecular formula C93H105F3N18O6 and a molecular weight of 1627.98 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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID157352552
Molecular FormulaC93H105F3N18O6
Molecular Weight1627.98 g/mol
Exact Mass1626.84
IUPAC Name2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/3C31H35FN6O2/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;2*1-21-15-22(2)28(35-25-9-11-36(12-10-25)29-6-4-3-5-23(29)17-33)16-27(21)31(40)37-13-14-38(26(19-37)20-39)30-8-7-24(32)18-34-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2*3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t25-;2*26-/m110/s1
InChIKeyBHRZKJXYCPDZAP-XHARJQJTSA-N
XLogP12.34
TPSA287.19 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.98
LogP ≤ 512.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-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-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 157352552) is 2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is BHRZKJXYCPDZAP-XHARJQJTSA-N. The full InChI is InChI=1S/3C31H35FN6O2/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;2*1-21-15-22(2)28(35-25-9-11-36(12-10-25)29-6-4-3-5-23(29)17-33)16-27(21)31(40)37-13-14-38(26(19-37)20-39)30-8-7-24(32)18-34-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;2*3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t25-;2*26-/m110/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-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1627.98 g/mol, XLogP of 12.34, 18 rotatable bonds, 6 hydrogen bond donors, and 21 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;2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157352552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).