4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile

C29H33FN6O — CID 126578278

IUPAC4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile
SMILESCN(C)Cc1cc(F)cc(OC2CCN(CC(CC#N)n3cc(-c4cccc5[nH]ccc45)cn3)CC2)c1
InChIInChI=1S/C29H33FN6O/c1-34(2)18-21-14-23(30)16-26(15-21)37-25-8-12-35(13-9-25)20-24(6-10-31)36-19-22(17-33-36)27-4-3-5-29-28(27)7-11-32-29/h3-5,7,11,14-17,19,24-25,32H,6,8-9,12-13,18,20H2,1-2H3
InChIKeyOOCHPFQMTUXFRC-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.23
Rot. Bonds9

About 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile

4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 126578278) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID126578278
Molecular FormulaC29H33FN6O
Molecular Weight500.62 g/mol
Exact Mass500.27
IUPAC Name4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile
SMILESCN(C)Cc1cc(F)cc(OC2CCN(CC(CC#N)n3cc(-c4cccc5[nH]ccc45)cn3)CC2)c1
InChIInChI=1S/C29H33FN6O/c1-34(2)18-21-14-23(30)16-26(15-21)37-25-8-12-35(13-9-25)20-24(6-10-31)36-19-22(17-33-36)27-4-3-5-29-28(27)7-11-32-29/h3-5,7,11,14-17,19,24-25,32H,6,8-9,12-13,18,20H2,1-2H3
InChIKeyOOCHPFQMTUXFRC-UHFFFAOYSA-N
XLogP5.23
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile (CID 126578278) is 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile is CN(C)Cc1cc(F)cc(OC2CCN(CC(CC#N)n3cc(-c4cccc5[nH]ccc45)cn3)CC2)c1.
What is the InChIKey of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is OOCHPFQMTUXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-34(2)18-21-14-23(30)16-26(15-21)37-25-8-12-35(13-9-25)20-24(6-10-31)36-19-22(17-33-36)27-4-3-5-29-28(27)7-11-32-29/h3-5,7,11,14-17,19,24-25,32H,6,8-9,12-13,18,20H2,1-2H3.
What are the key properties of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 500.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-[4-(1H-indol-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 126578278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).