tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate

C24H32FN5O3 — CID 137281991

IUPACtert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1F
InChIInChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)28-14-15-13-17(9-10-18(15)25)30-21(26)20-19(11-12-27-22(20)31)29-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,26,30)(H,28,32)(H2,27,29,31)
InChIKeyCYXKPWBBTNMQDZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate (PubChem CID 137281991) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
PubChem CID137281991
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Nametert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1F
InChIInChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)28-14-15-13-17(9-10-18(15)25)30-21(26)20-19(11-12-27-22(20)31)29-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,26,30)(H,28,32)(H2,27,29,31)
InChIKeyCYXKPWBBTNMQDZ-UHFFFAOYSA-N
XLogP4.32
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.32
H-Bond Donors ≤ 54
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

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
tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
CID 137176769
[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208726
tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-5-fluorophenyl]methyl]carbamate
CID 137281897
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282049
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074
4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate (CID 137281991) is tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1F.
What is the InChIKey of tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The InChIKey is CYXKPWBBTNMQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)28-14-15-13-17(9-10-18(15)25)30-21(26)20-19(11-12-27-22(20)31)29-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,26,30)(H,28,32)(H2,27,29,31).
What are the key properties of tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate has a molecular weight of 457.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 137281991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).