N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C21H22ClFN6O — CID 172592111

IUPACN-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(F)cc4)c3)n2)CC1
InChIInChI=1S/C21H22ClFN6O/c1-13(30)26-16-4-6-17(7-5-16)27-21-24-11-19(22)20(28-21)14-10-25-29(12-14)18-8-2-15(23)3-9-18/h2-3,8-12,16-17H,4-7H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyFOQKZRQYLTYKIB-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.98
Rot. Bonds5

About N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 172592111) has the molecular formula C21H22ClFN6O and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID172592111
Molecular FormulaC21H22ClFN6O
Molecular Weight428.90 g/mol
Exact Mass428.15
IUPAC NameN-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(F)cc4)c3)n2)CC1
InChIInChI=1S/C21H22ClFN6O/c1-13(30)26-16-4-6-17(7-5-16)27-21-24-11-19(22)20(28-21)14-10-25-29(12-14)18-8-2-15(23)3-9-18/h2-3,8-12,16-17H,4-7H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyFOQKZRQYLTYKIB-UHFFFAOYSA-N
XLogP3.98
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 172592111) is N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(F)cc4)c3)n2)CC1.
What is the InChIKey of N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is FOQKZRQYLTYKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O/c1-13(30)26-16-4-6-17(7-5-16)27-21-24-11-19(22)20(28-21)14-10-25-29(12-14)18-8-2-15(23)3-9-18/h2-3,8-12,16-17H,4-7H2,1H3,(H,26,30)(H,24,27,28).
What are the key properties of N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 428.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 172592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).