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

C17H22ClFN4O2 — CID 86706641

IUPACtert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)c(C#N)cc2F)C1
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-12-6-4-5-11(8-12)21-15-13(19)7-10(9-20)14(18)23-15/h7,11-12H,4-6,8H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+/m0/s1
InChIKeyDHUCQTATLHWWKC-NWDGAFQWSA-N
MW368.84 g/mol
LogP3.99
Rot. Bonds3

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

tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 86706641) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID86706641
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Nametert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)c(C#N)cc2F)C1
InChIInChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-12-6-4-5-11(8-12)21-15-13(19)7-10(9-20)14(18)23-15/h7,11-12H,4-6,8H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+/m0/s1
InChIKeyDHUCQTATLHWWKC-NWDGAFQWSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (CID 86706641) is tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)c(C#N)cc2F)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is DHUCQTATLHWWKC-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-17(2,3)25-16(24)22-12-6-4-5-11(8-12)21-15-13(19)7-10(9-20)14(18)23-15/h7,11-12H,4-6,8H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(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-[(1R,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 86706641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).