4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

C33H37FN6O — CID 56653413

IUPAC4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(c2ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn2)C3)cc1
InChIInChI=1S/C33H37FN6O/c34-30-8-5-28(6-9-30)24-38-17-19-39(20-18-38)32(41)29-7-10-31(36-22-29)40-16-13-33(25-40)11-14-37(15-12-33)23-27-3-1-26(21-35)2-4-27/h1-10,22H,11-20,23-25H2
InChIKeyOLOFHQKCBQKIAJ-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.54
Rot. Bonds6

About 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 56653413) has the molecular formula C33H37FN6O and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID56653413
Molecular FormulaC33H37FN6O
Molecular Weight552.70 g/mol
Exact Mass552.30
IUPAC Name4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(c2ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn2)C3)cc1
InChIInChI=1S/C33H37FN6O/c34-30-8-5-28(6-9-30)24-38-17-19-39(20-18-38)32(41)29-7-10-31(36-22-29)40-16-13-33(25-40)11-14-37(15-12-33)23-27-3-1-26(21-35)2-4-27/h1-10,22H,11-20,23-25H2
InChIKeyOLOFHQKCBQKIAJ-UHFFFAOYSA-N
XLogP4.54
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 56653413) is 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)CCN(c2ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn2)C3)cc1.
What is the InChIKey of 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is OLOFHQKCBQKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O/c34-30-8-5-28(6-9-30)24-38-17-19-39(20-18-38)32(41)29-7-10-31(36-22-29)40-16-13-33(25-40)11-14-37(15-12-33)23-27-3-1-26(21-35)2-4-27/h1-10,22H,11-20,23-25H2.
What are the key properties of 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 552.70 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 56653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).