4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane

C31H42F3N7O2 — CID 144713336

IUPAC4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
SMILESC=C(C)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)CC1.CC.CCC
InChIInChI=1S/C26H28F3N7O2.C3H8.C2H6/c1-16(2)35-11-7-25(6-9-30,8-12-35)34-20-5-10-32-23(37)21(20)22(31)33-18-3-4-19-17(13-18)14-36(24(19)38)15-26(27,28)29;1-3-2;1-2/h3-5,10,13H,1,6-8,11-12,14-15H2,2H3,(H2,31,33)(H2,32,34,37);3H2,1-2H3;1-2H3
InChIKeyYVUXDZAEABRAGF-UHFFFAOYSA-N
MW601.72 g/mol
LogP6.07
Rot. Bonds7

About 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane

4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane (PubChem CID 144713336) has the molecular formula C31H42F3N7O2 and a molecular weight of 601.72 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
PubChem CID144713336
Molecular FormulaC31H42F3N7O2
Molecular Weight601.72 g/mol
Exact Mass601.34
IUPAC Name4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
SMILESC=C(C)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)CC1.CC.CCC
InChIInChI=1S/C26H28F3N7O2.C3H8.C2H6/c1-16(2)35-11-7-25(6-9-30,8-12-35)34-20-5-10-32-23(37)21(20)22(31)33-18-3-4-19-17(13-18)14-36(24(19)38)15-26(27,28)29;1-3-2;1-2/h3-5,10,13H,1,6-8,11-12,14-15H2,2H3,(H2,31,33)(H2,32,34,37);3H2,1-2H3;1-2H3
InChIKeyYVUXDZAEABRAGF-UHFFFAOYSA-N
XLogP6.07
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane?
The IUPAC name of 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane (CID 144713336) is 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane.
What is the SMILES notation for 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane?
The canonical SMILES for 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane is C=C(C)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)CC1.CC.CCC.
What is the InChIKey of 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane?
The InChIKey is YVUXDZAEABRAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2.C3H8.C2H6/c1-16(2)35-11-7-25(6-9-30,8-12-35)34-20-5-10-32-23(37)21(20)22(31)33-18-3-4-19-17(13-18)14-36(24(19)38)15-26(27,28)29;1-3-2;1-2/h3-5,10,13H,1,6-8,11-12,14-15H2,2H3,(H2,31,33)(H2,32,34,37);3H2,1-2H3;1-2H3.
What are the key properties of 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane?
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane has a molecular weight of 601.72 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane is sourced from PubChem (CID 144713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).