4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

C23H24F3N5O3 — CID 137288631

IUPAC4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)15-1-3-16(4-2-15)30-19(28)18-17(5-12-29-20(18)32)31-21(10-11-27)6-8-22(9-7-21)33-13-14-34-22/h1-5,12H,6-10,13-14H2,(H2,28,30)(H2,29,31,32)
InChIKeyPHXIOHHTMCKCJN-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.81
Rot. Bonds5

About 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137288631) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137288631
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)15-1-3-16(4-2-15)30-19(28)18-17(5-12-29-20(18)32)31-21(10-11-27)6-8-22(9-7-21)33-13-14-34-22/h1-5,12H,6-10,13-14H2,(H2,28,30)(H2,29,31,32)
InChIKeyPHXIOHHTMCKCJN-UHFFFAOYSA-N
XLogP3.81
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.81
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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Related Compounds

4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713380
4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile
CID 144713381
4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713399
4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile
CID 144713414
4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713457
4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713473
[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
CID 144713481
4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713483
4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713499
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713482
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 147023308

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 137288631) is 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is N#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is PHXIOHHTMCKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)15-1-3-16(4-2-15)30-19(28)18-17(5-12-29-20(18)32)31-21(10-11-27)6-8-22(9-7-21)33-13-14-34-22/h1-5,12H,6-10,13-14H2,(H2,28,30)(H2,29,31,32).
What are the key properties of 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 475.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).