2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

C19H20F2N4O — CID 56894979

IUPAC2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1
InChIInChI=1S/C19H20F2N4O/c20-17-4-3-14(10-18(17)21)12-24-7-8-25(13-16(24)5-9-26)19-15(11-22)2-1-6-23-19/h1-4,6,10,16,26H,5,7-9,12-13H2
InChIKeyPIPRUDHMCHWANO-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.30
Rot. Bonds5

About 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 56894979) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID56894979
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1
InChIInChI=1S/C19H20F2N4O/c20-17-4-3-14(10-18(17)21)12-24-7-8-25(13-16(24)5-9-26)19-15(11-22)2-1-6-23-19/h1-4,6,10,16,26H,5,7-9,12-13H2
InChIKeyPIPRUDHMCHWANO-UHFFFAOYSA-N
XLogP2.30
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 56894979) is 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PIPRUDHMCHWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c20-17-4-3-14(10-18(17)21)12-24-7-8-25(13-16(24)5-9-26)19-15(11-22)2-1-6-23-19/h1-4,6,10,16,26H,5,7-9,12-13H2.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 358.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56894979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).