N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide

C25H29FN4O2S — CID 3191221

IUPACN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIInChI=1S/C25H29FN4O2S/c1-17-22(16-29(2)28-17)24(25(32)27-19-9-4-3-5-10-19)30(20-11-6-8-18(26)14-20)23(31)15-21-12-7-13-33-21/h6-8,11-14,16,19,24H,3-5,9-10,15H2,1-2H3,(H,27,32)
InChIKeyBHQZDJOBBSTLBN-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.70
Rot. Bonds7

About N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide

N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide (PubChem CID 3191221) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
PubChem CID3191221
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIInChI=1S/C25H29FN4O2S/c1-17-22(16-29(2)28-17)24(25(32)27-19-9-4-3-5-10-19)30(20-11-6-8-18(26)14-20)23(31)15-21-12-7-13-33-21/h6-8,11-14,16,19,24H,3-5,9-10,15H2,1-2H3,(H,27,32)
InChIKeyBHQZDJOBBSTLBN-UHFFFAOYSA-N
XLogP4.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazole scaffold, 7b
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Pyrazole scaffold, 7c
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The IUPAC name of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide (CID 3191221) is N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The canonical SMILES for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide is Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1.
What is the InChIKey of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The InChIKey is BHQZDJOBBSTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-17-22(16-29(2)28-17)24(25(32)27-19-9-4-3-5-10-19)30(20-11-6-8-18(26)14-20)23(31)15-21-12-7-13-33-21/h6-8,11-14,16,19,24H,3-5,9-10,15H2,1-2H3,(H,27,32).
What are the key properties of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide has a molecular weight of 468.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 3191221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).