4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

C23H25FN6O2 — CID 137288548

IUPAC4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(F)cc2)CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25FN6O2/c24-16-3-5-17(6-4-16)28-20(26)19-18(7-12-27-21(19)31)29-23(8-11-25)9-13-30(14-10-23)22(32)15-1-2-15/h3-7,12,15H,1-2,8-10,13-14H2,(H2,26,28)(H2,27,29,31)
InChIKeySXRJGYPBMSTFNC-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.65
Rot. Bonds6

About 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288548) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288548
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(F)cc2)CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25FN6O2/c24-16-3-5-17(6-4-16)28-20(26)19-18(7-12-27-21(19)31)29-23(8-11-25)9-13-30(14-10-23)22(32)15-1-2-15/h3-7,12,15H,1-2,8-10,13-14H2,(H2,26,28)(H2,27,29,31)
InChIKeySXRJGYPBMSTFNC-UHFFFAOYSA-N
XLogP2.65
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176829
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide
CID 137208730
(E)-3-[[(3R,4S)-3-cyanopiperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208750
2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208752
4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281963
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
CID 137288692
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307571
(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307594

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137288548) is 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is N#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(F)cc2)CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is SXRJGYPBMSTFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-16-3-5-17(6-4-16)28-20(26)19-18(7-12-27-21(19)31)29-23(8-11-25)9-13-30(14-10-23)22(32)15-1-2-15/h3-7,12,15H,1-2,8-10,13-14H2,(H2,26,28)(H2,27,29,31).
What are the key properties of 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 436.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).