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

C31H35FN6O2 — CID 134493333

IUPAC2-[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
InChIInChI=1S/C31H35FN6O2/c1-21-15-22(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/h3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t26-/m1/s1
InChIKeyPOELSEXVAFZJMW-AREMUKBSSA-N
MW542.66 g/mol
LogP4.11
Rot. Bonds6

About 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-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134493333) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 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-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID134493333
Molecular FormulaC31H35FN6O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name2-[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
InChIInChI=1S/C31H35FN6O2/c1-21-15-22(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/h3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t26-/m1/s1
InChIKeyPOELSEXVAFZJMW-AREMUKBSSA-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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Frequently Asked Questions

What is the IUPAC name of 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-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 134493333) is 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-(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-(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.
What is the InChIKey of 2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is POELSEXVAFZJMW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-21-15-22(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/h3-8,15-16,18,25-26,35,39H,9-14,19-20H2,1-2H3/t26-/m1/s1.
What are the key properties of 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-(5-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-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134493333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).