N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide

C32H32N6O — CID 139550641

IUPACN-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide
SMILESN#Cc1ccc(NN2CCC(N(C(=O)CCCc3ccccc3)c3ccc(-c4ccncc4)cc3)CC2)nc1
InChIInChI=1S/C32H32N6O/c33-23-26-9-14-31(35-24-26)36-37-21-17-30(18-22-37)38(32(39)8-4-7-25-5-2-1-3-6-25)29-12-10-27(11-13-29)28-15-19-34-20-16-28/h1-3,5-6,9-16,19-20,24,30H,4,7-8,17-18,21-22H2,(H,35,36)
InChIKeyZJJHJXNPVDHZEG-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.86
Rot. Bonds9

About N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide

N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide (PubChem CID 139550641) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide
PubChem CID139550641
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide
SMILESN#Cc1ccc(NN2CCC(N(C(=O)CCCc3ccccc3)c3ccc(-c4ccncc4)cc3)CC2)nc1
InChIInChI=1S/C32H32N6O/c33-23-26-9-14-31(35-24-26)36-37-21-17-30(18-22-37)38(32(39)8-4-7-25-5-2-1-3-6-25)29-12-10-27(11-13-29)28-15-19-34-20-16-28/h1-3,5-6,9-16,19-20,24,30H,4,7-8,17-18,21-22H2,(H,35,36)
InChIKeyZJJHJXNPVDHZEG-UHFFFAOYSA-N
XLogP5.86
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea
CID 139550812
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide
CID 162484915
3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
CID 63795126
3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea
CID 139550568
(2S)-2-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-phenylacetamide
CID 95138592
N-[4-[3-[4-[2-[[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]ethoxy]butoxy]propoxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166690611
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166690471
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide (CID 139550641) is N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide.
What is the SMILES notation for N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide is N#Cc1ccc(NN2CCC(N(C(=O)CCCc3ccccc3)c3ccc(-c4ccncc4)cc3)CC2)nc1.
What is the InChIKey of N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide?
The InChIKey is ZJJHJXNPVDHZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c33-23-26-9-14-31(35-24-26)36-37-21-17-30(18-22-37)38(32(39)8-4-7-25-5-2-1-3-6-25)29-12-10-27(11-13-29)28-15-19-34-20-16-28/h1-3,5-6,9-16,19-20,24,30H,4,7-8,17-18,21-22H2,(H,35,36).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide?
N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide has a molecular weight of 516.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide is sourced from PubChem (CID 139550641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).