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

C35H39FN6O — CID 144819053

IUPAC4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESC=C(c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1)N1CCC2(CCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C35H39FN6O/c1-27(41-16-13-35(14-17-41)12-15-40(26-35)25-29-4-2-28(22-37)3-5-29)33-11-8-31(23-38-33)34(43)42-20-18-39(19-21-42)24-30-6-9-32(36)10-7-30/h2-11,23H,1,12-21,24-26H2
InChIKeyVWMHGHQHHXEQBG-UHFFFAOYSA-N
MW578.74 g/mol
LogP5.01
Rot. Bonds7

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

4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (PubChem CID 144819053) has the molecular formula C35H39FN6O and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
PubChem CID144819053
Molecular FormulaC35H39FN6O
Molecular Weight578.74 g/mol
Exact Mass578.32
IUPAC Name4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESC=C(c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1)N1CCC2(CCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C35H39FN6O/c1-27(41-16-13-35(14-17-41)12-15-40(26-35)25-29-4-2-28(22-37)3-5-29)33-11-8-31(23-38-33)34(43)42-20-18-39(19-21-42)24-30-6-9-32(36)10-7-30/h2-11,23H,1,12-21,24-26H2
InChIKeyVWMHGHQHHXEQBG-UHFFFAOYSA-N
XLogP5.01
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56654437
4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073366
N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56653758
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073468
4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073302
4-[[(5S)-7-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
CID 3234423
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 66710517
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543608

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (CID 144819053) is 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is C=C(c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1)N1CCC2(CCN(Cc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The InChIKey is VWMHGHQHHXEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O/c1-27(41-16-13-35(14-17-41)12-15-40(26-35)25-29-4-2-28(22-37)3-5-29)33-11-8-31(23-38-33)34(43)42-20-18-39(19-21-42)24-30-6-9-32(36)10-7-30/h2-11,23H,1,12-21,24-26H2.
What are the key properties of 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile has a molecular weight of 578.74 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 144819053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).