tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid

C17H22ClFN4O2 — CID 87314050

IUPACtert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Nc2nc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)23(16(24)25)12-6-4-11(5-7-12)21-15-13(19)8-10(9-20)14(18)22-15/h8,11-12H,4-7H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyKEQAQSWWXQVVSN-UHFFFAOYSA-N
MW368.84 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid

tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid (PubChem CID 87314050) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
PubChem CID87314050
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Nametert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Nc2nc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)23(16(24)25)12-6-4-11(5-7-12)21-15-13(19)8-10(9-20)14(18)22-15/h8,11-12H,4-7H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyKEQAQSWWXQVVSN-UHFFFAOYSA-N
XLogP4.25
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid (CID 87314050) is tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(Nc2nc(Cl)c(C#N)cc2F)CC1.
What is the InChIKey of tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The InChIKey is KEQAQSWWXQVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-17(2,3)23(16(24)25)12-6-4-11(5-7-12)21-15-13(19)8-10(9-20)14(18)22-15/h8,11-12H,4-7H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid has a molecular weight of 368.84 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 87314050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).