N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide

C22H30FN3O4 — CID 158745919

IUPACN-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C22H30FN3O4/c1-15(27)24-17(13-22(23)9-3-4-10-22)19(29)14-21(7-5-8-21)20(30)18(28)12-16-6-11-26(2)25-16/h6,11,17H,3-5,7-10,12-14H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyIMWPHMHCOXXOCW-KRWDZBQOSA-N
MW419.50 g/mol
LogP2.41
Rot. Bonds10

About N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide

N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide (PubChem CID 158745919) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide
PubChem CID158745919
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC NameN-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C22H30FN3O4/c1-15(27)24-17(13-22(23)9-3-4-10-22)19(29)14-21(7-5-8-21)20(30)18(28)12-16-6-11-26(2)25-16/h6,11,17H,3-5,7-10,12-14H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyIMWPHMHCOXXOCW-KRWDZBQOSA-N
XLogP2.41
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide (CID 158745919) is N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide is CC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1.
What is the InChIKey of N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide?
The InChIKey is IMWPHMHCOXXOCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-15(27)24-17(13-22(23)9-3-4-10-22)19(29)14-21(7-5-8-21)20(30)18(28)12-16-6-11-26(2)25-16/h6,11,17H,3-5,7-10,12-14H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide?
N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide is sourced from PubChem (CID 158745919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).