4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

C20H24FN5O — CID 137281963

IUPAC4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCCC(Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(F)cc1)[C@H](C#N)CC
InChIInChI=1S/C20H24FN5O/c1-3-5-16(13(4-2)12-22)26-17-10-11-24-20(27)18(17)19(23)25-15-8-6-14(21)7-9-15/h6-11,13,16H,3-5H2,1-2H3,(H2,23,25)(H2,24,26,27)/t13-,16?/m0/s1
InChIKeyQICWNZLJVPIOLL-KNVGNIICSA-N
MW369.44 g/mol
LogP3.68
Rot. Bonds8

About 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281963) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281963
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCCC(Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(F)cc1)[C@H](C#N)CC
InChIInChI=1S/C20H24FN5O/c1-3-5-16(13(4-2)12-22)26-17-10-11-24-20(27)18(17)19(23)25-15-8-6-14(21)7-9-15/h6-11,13,16H,3-5H2,1-2H3,(H2,23,25)(H2,24,26,27)/t13-,16?/m0/s1
InChIKeyQICWNZLJVPIOLL-KNVGNIICSA-N
XLogP3.68
TPSA107.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.68
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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Related Compounds

3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 129199286
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
CID 137176651
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137281963) is 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is CCCC(Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(F)cc1)[C@H](C#N)CC.
What is the InChIKey of 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is QICWNZLJVPIOLL-KNVGNIICSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-3-5-16(13(4-2)12-22)26-17-10-11-24-20(27)18(17)19(23)25-15-8-6-14(21)7-9-15/h6-11,13,16H,3-5H2,1-2H3,(H2,23,25)(H2,24,26,27)/t13-,16?/m0/s1.
What are the key properties of 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 369.44 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).