N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid

C21H25F3N4O3 — CID 172895316

IUPACN-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnn(C2CNC2)c1)C(c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c24-19(22-16-10-21-23(13-16)17-11-20-12-17)18(15-8-4-5-9-15)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-3,6-7,10,13,15,17-18,20H,4-5,8-9,11-12H2,(H,22,24);(H,6,7)
InChIKeyFALPKQXOTWDYCI-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.57
Rot. Bonds5

About N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid

N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 172895316) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid
PubChem CID172895316
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnn(C2CNC2)c1)C(c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c24-19(22-16-10-21-23(13-16)17-11-20-12-17)18(15-8-4-5-9-15)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-3,6-7,10,13,15,17-18,20H,4-5,8-9,11-12H2,(H,22,24);(H,6,7)
InChIKeyFALPKQXOTWDYCI-UHFFFAOYSA-N
XLogP3.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid (CID 172895316) is N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid is O=C(Nc1cnn(C2CNC2)c1)C(c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FALPKQXOTWDYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.C2HF3O2/c24-19(22-16-10-21-23(13-16)17-11-20-12-17)18(15-8-4-5-9-15)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-3,6-7,10,13,15,17-18,20H,4-5,8-9,11-12H2,(H,22,24);(H,6,7).
What are the key properties of N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid?
N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)pyrazol-4-yl]-2-cyclopentyl-2-phenylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).