4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

C20H24F3N5OS — CID 137282093

IUPAC4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc([C@H](NS)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5OS/c21-20(22,23)17(28-30)12-5-4-8-14(11-12)27-18(24)16-15(9-10-25-19(16)29)26-13-6-2-1-3-7-13/h4-5,8-11,13,17,28,30H,1-3,6-7H2,(H2,24,27)(H2,25,26,29)/t17-/m0/s1
InChIKeyCMYWPOYPQXSSPT-KRWDZBQOSA-N
MW439.51 g/mol
LogP4.19
Rot. Bonds6

About 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282093) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282093
Molecular FormulaC20H24F3N5OS
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc([C@H](NS)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5OS/c21-20(22,23)17(28-30)12-5-4-8-14(11-12)27-18(24)16-15(9-10-25-19(16)29)26-13-6-2-1-3-7-13/h4-5,8-11,13,17,28,30H,1-3,6-7H2,(H2,24,27)(H2,25,26,29)/t17-/m0/s1
InChIKeyCMYWPOYPQXSSPT-KRWDZBQOSA-N
XLogP4.19
TPSA95.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137282093) is 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1cccc([C@H](NS)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is CMYWPOYPQXSSPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c21-20(22,23)17(28-30)12-5-4-8-14(11-12)27-18(24)16-15(9-10-25-19(16)29)26-13-6-2-1-3-7-13/h4-5,8-11,13,17,28,30H,1-3,6-7H2,(H2,24,27)(H2,25,26,29)/t17-/m0/s1.
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 439.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).