4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide

C21H22F3N5O2 — CID 137031108

IUPAC4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)11-29-10-12-9-14(5-6-15(12)20(29)31)28-18(25)17-16(7-8-26-19(17)30)27-13-3-1-2-4-13/h5-9,13H,1-4,10-11H2,(H2,25,28)(H2,26,27,30)
InChIKeyRHFJQUMGXOMEQM-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.28
Rot. Bonds5

About 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide (PubChem CID 137031108) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
PubChem CID137031108
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)11-29-10-12-9-14(5-6-15(12)20(29)31)28-18(25)17-16(7-8-26-19(17)30)27-13-3-1-2-4-13/h5-9,13H,1-4,10-11H2,(H2,25,28)(H2,26,27,30)
InChIKeyRHFJQUMGXOMEQM-UHFFFAOYSA-N
XLogP3.28
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide (CID 137031108) is 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(NC2CCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The InChIKey is RHFJQUMGXOMEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)11-29-10-12-9-14(5-6-15(12)20(29)31)28-18(25)17-16(7-8-26-19(17)30)27-13-3-1-2-4-13/h5-9,13H,1-4,10-11H2,(H2,25,28)(H2,26,27,30).
What are the key properties of 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide has a molecular weight of 433.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).