4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide

C19H20FN5O2 — CID 137288692

IUPAC4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
SMILESN#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccccc2)CCOCC1F
InChIInChI=1S/C19H20FN5O2/c20-15-12-27-11-8-19(15,7-9-21)25-14-6-10-23-18(26)16(14)17(22)24-13-4-2-1-3-5-13/h1-6,10,15H,7-8,11-12H2,(H2,22,24)(H2,23,25,26)/t15?,19-/m1/s1
InChIKeyUXDAFPYYZKYGPM-XCWJXAQQSA-N
MW369.40 g/mol
LogP2.23
Rot. Bonds5

About 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide

4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide (PubChem CID 137288692) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
PubChem CID137288692
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
SMILESN#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccccc2)CCOCC1F
InChIInChI=1S/C19H20FN5O2/c20-15-12-27-11-8-19(15,7-9-21)25-14-6-10-23-18(26)16(14)17(22)24-13-4-2-1-3-5-13/h1-6,10,15H,7-8,11-12H2,(H2,22,24)(H2,23,25,26)/t15?,19-/m1/s1
InChIKeyUXDAFPYYZKYGPM-XCWJXAQQSA-N
XLogP2.23
TPSA116.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.23
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-[[(3R,4S)-3-cyanopiperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208750
4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281963
4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288548
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288590
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-(oxan-3-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288605
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288773
(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307593
(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307638
(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307709

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide (CID 137288692) is 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide is N#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccccc2)CCOCC1F.
What is the InChIKey of 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide?
The InChIKey is UXDAFPYYZKYGPM-XCWJXAQQSA-N. The full InChI is InChI=1S/C19H20FN5O2/c20-15-12-27-11-8-19(15,7-9-21)25-14-6-10-23-18(26)16(14)17(22)24-13-4-2-1-3-5-13/h1-6,10,15H,7-8,11-12H2,(H2,22,24)(H2,23,25,26)/t15?,19-/m1/s1.
What are the key properties of 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide?
4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide has a molecular weight of 369.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).