(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide

C23H33N5O3 — CID 150981666

IUPAC(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCO)C2CCCCC2)cc1
InChIInChI=1S/C23H33N5O3/c1-15-20(16(2)27-26-15)17-9-11-19(12-10-17)24-22(30)21(18-7-5-4-6-8-18)25-23(31)28(3)13-14-29/h9-12,18,21,29H,4-8,13-14H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)/t21-/m0/s1
InChIKeyLQFPIYMLUXOLOT-NRFANRHFSA-N
MW427.55 g/mol
LogP3.21
Rot. Bonds7

About (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide

(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide (PubChem CID 150981666) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide
PubChem CID150981666
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCO)C2CCCCC2)cc1
InChIInChI=1S/C23H33N5O3/c1-15-20(16(2)27-26-15)17-9-11-19(12-10-17)24-22(30)21(18-7-5-4-6-8-18)25-23(31)28(3)13-14-29/h9-12,18,21,29H,4-8,13-14H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)/t21-/m0/s1
InChIKeyLQFPIYMLUXOLOT-NRFANRHFSA-N
XLogP3.21
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide?
The IUPAC name of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide (CID 150981666) is (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCO)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide?
The InChIKey is LQFPIYMLUXOLOT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15-20(16(2)27-26-15)17-9-11-19(12-10-17)24-22(30)21(18-7-5-4-6-8-18)25-23(31)28(3)13-14-29/h9-12,18,21,29H,4-8,13-14H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide?
(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide has a molecular weight of 427.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 150981666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).