2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide

C32H33Cl2N5O2 — CID 11410745

IUPAC2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)(NC(=O)CC1CC(c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C1(C)C)C(N)=O
InChIInChI=1S/C32H33Cl2N5O2/c1-31(2)22(15-29(40)37-32(3,30(35)41)18-20-8-5-4-6-9-20)14-24(31)28-17-27(21-10-7-13-36-19-21)38-39(28)23-11-12-25(33)26(34)16-23/h4-13,16-17,19,22,24H,14-15,18H2,1-3H3,(H2,35,41)(H,37,40)
InChIKeyVNEQGWWANQPFIZ-UHFFFAOYSA-N
MW590.56 g/mol
LogP6.36
Rot. Bonds9

About 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide

2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide (PubChem CID 11410745) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide
PubChem CID11410745
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC Name2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)(NC(=O)CC1CC(c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C1(C)C)C(N)=O
InChIInChI=1S/C32H33Cl2N5O2/c1-31(2)22(15-29(40)37-32(3,30(35)41)18-20-8-5-4-6-9-20)14-24(31)28-17-27(21-10-7-13-36-19-21)38-39(28)23-11-12-25(33)26(34)16-23/h4-13,16-17,19,22,24H,14-15,18H2,1-3H3,(H2,35,41)(H,37,40)
InChIKeyVNEQGWWANQPFIZ-UHFFFAOYSA-N
XLogP6.36
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-oxoethyl)-2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetamide
CID 59727997
(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
CID 59727975
(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide
CID 59727981
(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
CID 59727967
(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
CID 58784769
N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784710
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide
CID 58784847
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 58784591
N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784655
N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
CID 58784751
N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 89200633
1-(3,4-dichlorophenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4215643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide (CID 11410745) is 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide is CC(Cc1ccccc1)(NC(=O)CC1CC(c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C1(C)C)C(N)=O.
What is the InChIKey of 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide?
The InChIKey is VNEQGWWANQPFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2/c1-31(2)22(15-29(40)37-32(3,30(35)41)18-20-8-5-4-6-9-20)14-24(31)28-17-27(21-10-7-13-36-19-21)38-39(28)23-11-12-25(33)26(34)16-23/h4-13,16-17,19,22,24H,14-15,18H2,1-3H3,(H2,35,41)(H,37,40).
What are the key properties of 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide?
2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide has a molecular weight of 590.56 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 11410745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).