tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate

C17H22ClFN4O2 — CID 86666159

IUPACtert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15/h8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24)/t12-,13+/m1/s1
InChIKeyCXAIWXVFCDOCRR-OLZOCXBDSA-N
MW368.84 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 86666159) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID86666159
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Nametert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15/h8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24)/t12-,13+/m1/s1
InChIKeyCXAIWXVFCDOCRR-OLZOCXBDSA-N
XLogP3.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (CID 86666159) is tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is CXAIWXVFCDOCRR-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15/h8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 368.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 86666159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).