N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide

C32H37FN4O2 — CID 141491061

IUPACN-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C32H37FN4O2/c1-2-29(38)36-26-14-8-21(9-15-26)16-30(39)37-27-17-28(22-6-4-3-5-7-22)31(35-20-27)23-10-12-24(13-11-23)32(34)18-25(33)19-32/h3-7,10-13,17,20-21,25-26H,2,8-9,14-16,18-19,34H2,1H3,(H,36,38)(H,37,39)
InChIKeyJBKGYBXYHLTDLL-UHFFFAOYSA-N
MW528.67 g/mol
LogP6.12
Rot. Bonds8

About N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide

N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide (PubChem CID 141491061) has the molecular formula C32H37FN4O2 and a molecular weight of 528.67 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
PubChem CID141491061
Molecular FormulaC32H37FN4O2
Molecular Weight528.67 g/mol
Exact Mass528.29
IUPAC NameN-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C32H37FN4O2/c1-2-29(38)36-26-14-8-21(9-15-26)16-30(39)37-27-17-28(22-6-4-3-5-7-22)31(35-20-27)23-10-12-24(13-11-23)32(34)18-25(33)19-32/h3-7,10-13,17,20-21,25-26H,2,8-9,14-16,18-19,34H2,1H3,(H,36,38)(H,37,39)
InChIKeyJBKGYBXYHLTDLL-UHFFFAOYSA-N
XLogP6.12
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438743
[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate
CID 134208457
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenyl-3-pyridinyl]-2-[4-(2-oxopropyl)cyclohexyl]acetamide
CID 149084920
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438748
2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid
CID 121439148
N-[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
CID 121438772
[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438771
N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 134222670
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)-3-fluorophenyl]-5-phenylpyridazin-3-yl]acetamide;2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide;N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide;N-[4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)-3-fluorophenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide;N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-ethylpropanamide
CID 157432220
[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
CID 134208423
[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid
CID 134208434

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide (CID 141491061) is N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The InChIKey is JBKGYBXYHLTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O2/c1-2-29(38)36-26-14-8-21(9-15-26)16-30(39)37-27-17-28(22-6-4-3-5-7-22)31(35-20-27)23-10-12-24(13-11-23)32(34)18-25(33)19-32/h3-7,10-13,17,20-21,25-26H,2,8-9,14-16,18-19,34H2,1H3,(H,36,38)(H,37,39).
What are the key properties of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide has a molecular weight of 528.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide is sourced from PubChem (CID 141491061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).