2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide

C21H21ClFN5O — CID 175645939

IUPAC2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
SMILESO=C(Cc1ccc(F)cc1Cl)NC1CCC(n2cc(-c3ccncn3)cn2)CC1
InChIInChI=1S/C21H21ClFN5O/c22-19-10-16(23)2-1-14(19)9-21(29)27-17-3-5-18(6-4-17)28-12-15(11-26-28)20-7-8-24-13-25-20/h1-2,7-8,10-13,17-18H,3-6,9H2,(H,27,29)
InChIKeyJGYGXGHUPJWUOP-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.98
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide

2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide (PubChem CID 175645939) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
PubChem CID175645939
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
SMILESO=C(Cc1ccc(F)cc1Cl)NC1CCC(n2cc(-c3ccncn3)cn2)CC1
InChIInChI=1S/C21H21ClFN5O/c22-19-10-16(23)2-1-14(19)9-21(29)27-17-3-5-18(6-4-17)28-12-15(11-26-28)20-7-8-24-13-25-20/h1-2,7-8,10-13,17-18H,3-6,9H2,(H,27,29)
InChIKeyJGYGXGHUPJWUOP-UHFFFAOYSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(3s)-3-({5-Chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-n,n-dimethylpropanamide
CID 24949093
6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10112533
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
5H-1-benzazepin-5-ylidene acetamide, 1l
CID 44520862
6-(4-fluorophenyl)-7-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10158779
7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10411726
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
N-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)acetamide
CID 25107017
1,2-diethyl-4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one
CID 44402316

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide (CID 175645939) is 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide is O=C(Cc1ccc(F)cc1Cl)NC1CCC(n2cc(-c3ccncn3)cn2)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide?
The InChIKey is JGYGXGHUPJWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-19-10-16(23)2-1-14(19)9-21(29)27-17-3-5-18(6-4-17)28-12-15(11-26-28)20-7-8-24-13-25-20/h1-2,7-8,10-13,17-18H,3-6,9H2,(H,27,29).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide?
2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide has a molecular weight of 413.88 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 175645939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).